Trigonelline
Representations & DB's id
| ||
| ChEBI: | CHEBI:18123 | |
|---|---|---|
| ChEMBL: | CHEMBL350675 | |
| PubChem: | 5570 | |
| IUPAC: | 1-methylpyridin-1-ium-3-carboxylate | |
| Standard InChI: | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 | |
| Standard InChI Key: | WWNNZCOKKKDOPX-UHFFFAOYSA-N | |
| SMILES: | C[n+]1cccc(c1)C(=O)[O-] | |
Molecular propeties
| ||
| AlogP: | -1.13 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 1 | |
| Molecular Weight: | 137.05 | |
| Topological polar surface area: | 44 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.143 | |
| Number of carbons: | 7 | |