Trigonelline Hydrochloride
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL489961 | |
| PubChem: | 134606 | |
| IUPAC: | 1-methylpyridin-1-ium-3-carboxylic acid;chloride | |
| Standard InChI: | InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H | |
| Standard InChI Key: | TZSYLWAXZMNUJB-UHFFFAOYSA-N | |
| SMILES: | C[n+]1cccc(c1)C(=O)[O-].Cl | |
Molecular propeties
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| 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: | 41.2 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.143 | |
| Number of carbons: | 8 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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