Nicotinate
PubChem CID: 937
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| Compound Synonyms | nicotinate, pyridine-3-carboxylate, 3-pyridinecarboxylate, 3 Pyridinecarboxylic Acid, nico-400-, CHEBI:32544, PVNIIMVLHYAWGP-UHFFFAOYSA-M, AC-907/25004509, AE-848/01496050, Q27104221 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | [O-]C=O)ccccnc6 |
| 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 | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H4NO2- |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | PVNIIMVLHYAWGP-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nicotinate |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)[O-], cnc |
| Compound Name | Nicotinate |
| Exact Mass | 122.024 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 122.024 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 122.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 |
| Smiles | C1=CC(=CN=C1)C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19007947