A1JBP
Summary
| Name: | Trigonelline |
| Synonyms: | 1-methylpyridin-1-ium-3-carboxylic acid |
| Formula: | C7 H8 N O2 |
| Formal charge: | 1 |
| Formula weight: | 138.144 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-methylpyridin-1-ium-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 |
| InChIKey | InChI | 1.06 | WWNNZCOKKKDOPX-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1cccc(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[n+]1cccc(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[n+]1cccc(c1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1cccc(c1)C(=O)O |
