Isonicotinic Acid
PubChem CID: 5922
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| Compound Synonyms | ISONICOTINIC ACID, 55-22-1, 4-Pyridinecarboxylic acid, Pyridine-4-carboxylic acid, 4-Picolinic acid, 4-Carboxypyridine, gamma-Picolinic acid, p-Pyridinecarboxylic acid, .gamma.-Picolinic acid, gamma-Pyridinecarboxylic acid, Acide iso-nicotinique, 1,4-Dihydroisonicotinic acid, Acide iso-nicotinique [French], MFCD00006429, AI3-19239, NSC 1483, NSC-1483, EINECS 200-228-2, Y8SYN761TQ, .gamma.-pyridinecarboxylic acid, CHEBI:6032, DTXSID8020757, isonicotinic-d4 acid, DTXCID80757, ISONICOTINIC ACID [MI], ISONICOTINIC ACID [WHO-DD], pyridine, 4-carboxy-, ISONIAZID IMPURITY A [EP IMPURITY], Pyridine-4-carboxylic Acid (Isonicotinic Acid), 163751-04-0, isonicotinicacid, ISONIAZID IMPURITY A (EP IMPURITY), UNII-Y8SYN761TQ, 4Carboxypyridine, 4Picolinic acid, isonicotonic acid, gammaPicolinic acid, Acide isonicotinique, MN1, Pyridine-4-carboxylic Acid, Nicotinic Acid Imp. E (EP), Isonicotinic Acid, Isoniazid Impurity A, Nicotinic Acid Impurity E, S3V, pPyridinecarboxylic acid, .alpha.-Picolinic acid, 4Pyridinecarboxylic acid, Pyridine4carboxylic acid, Isonicotinic acid, 99%, 4-pyridine-carboxylic acid, Biomol-NT_000289, bmse000133, gammaPyridinecarboxylic acid, SCHEMBL1108, CHEMBL1203, Pyridinecarboxylic acid-(4), Oprea1_749724, 4-Pyridinecarboxylic acid, Pyridine-4-carboxylic acid, BPBio1_001365, NSC1483, HY-I0736, STR00113, Tox21_200502, AC8088, s6014, STL168892, AKOS000118918, AB00757, BS-3754, CS-W020040, FI37886, CAS-55-22-1, NCGC00163295-01, NCGC00163295-02, NCGC00258056-01, SY002246, DB-013378, Isonicotinic acid, purum, >=99.0% (T), I0207, NS00022363, EN300-19169, C07446, Isonicotinic acid, SAJ special grade, >=99.0%, AC-907/25014347, Q410465, F2191-0075, InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9, 200-228-2, Isonicotinic acid, Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OC=O)cccncc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q6XQN6 |
| Iupac Name | pyridine-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H5NO2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWBYWOBDOCUKOW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.225 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.258 |
| Synonyms | 4-Carboxypyridine, 4-Pyridinecarboxylic acid, gamma-Picolinic acid, gamma-Pyridinecarboxylic acid, p-Pyridinecarboxylic acid, 4-Pyridinecarboxylate, g-Picolinate, g-Picolinic acid, gamma-Picolinate, Γ-picolinate, Γ-picolinic acid, g-Pyridinecarboxylate, g-Pyridinecarboxylic acid, gamma-Pyridinecarboxylate, Γ-pyridinecarboxylate, Γ-pyridinecarboxylic acid, p-Pyridinecarboxylate, Isonicotinate, Acid, isonicotinic, Acids, isonicotinic, Isonicotinic acids, isonicotinic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cnc |
| Compound Name | Isonicotinic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 123.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 123.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 123.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.232221533333333 |
| Inchi | InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) |
| Smiles | C1=CN=CC=C1C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyridinecarboxylic acids |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phoenix Sylvestris (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362140