Showing Metabocard for nicotinate (BASm0001845)
| Common Name | Nicotinate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C6H4NO2 |
| Average Mass | 122.10150 |
| Monoisotopic Mass | 122.02420 |
| IUPAC Name | pyridine-3-carboxylic acid |
| Traditional Name | Niacin |
| CAS Registry Number | Not Available |
| SMILES | O=C([O-])c1cccnc1 |
| InChI Identifier | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 |
| InChI Key | PVNIIMVLHYAWGP-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:32544 |
| MiMeDB ID | MMDBc0054606 |
| State | Expected Solid |
| Water Solubility | 8.31e+01 g/l |
| logP | 0.29 |
| logS | -0.17 |
| pKa (Strongest Acidic) | 2.79 |
| pKa (Strongest Basic) | 4.19 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 50.19 Ų |
| Rotatable Bond Count | 1 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 31.16 m³·mol⁻¹ |
| Polarizability | 11.29 |