5-(2-Cyclohexylethyl)-2-pyridinecarboxylic acid
PubChem CID: 544157
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| Compound Synonyms | 5-(2-Cyclohexylethyl)-2-pyridinecarboxylic acid, SCHEMBL11047112, BZDSBEBHOHGLIT-UHFFFAOYSA-N, 5-(2-Cyclohexylethyl)-2-pyridine carboxylic acid, 5-(2-CYCLOHEXYLETHYL)PYRIDINE-2-CARBOXYLICACID, Q63392245 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OC=O)cccccn6))CCCCCCCC6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCC(CCC2CCCNC2)CC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(2-cyclohexylethyl)pyridine-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H19NO2 |
| Scaffold Graph Node Bond Level | c1cncc(CCC2CCCCC2)c1 |
| Inchi Key | BZDSBEBHOHGLIT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5-(2-cyclohexylethyl)-2-pyridine carboxylic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cnc |
| Compound Name | 5-(2-Cyclohexylethyl)-2-pyridinecarboxylic acid |
| Exact Mass | 233.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 233.31 |
| 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/C14H19NO2/c16-14(17)13-9-8-12(10-15-13)7-6-11-4-2-1-3-5-11/h8-11H,1-7H2,(H,16,17) |
| Smiles | C1CCC(CC1)CCC2=CN=C(C=C2)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 Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975