3-Methoxypyridine-4-carboxylate
PubChem CID: 27282456
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COccnccc6C=O)[O-] |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxypyridine-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6NO3- |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | BPFAUAVGNNFDID-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methoxyisonicotinic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)[O-], cOC, cnc |
| Compound Name | 3-Methoxypyridine-4-carboxylate |
| Exact Mass | 152.035 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 152.035 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 152.13 |
| 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/C7H7NO3/c1-11-6-4-8-3-2-5(6)7(9)10/h2-4H,1H3,(H,9,10)/p-1 |
| Smiles | COC1=C(C=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 Senecio Scandens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21547668