Molecule ID: mol5256
SMILES: CNc1ccccc1C(=O)O
InChI: InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.97 | IUPAC digitized pKa | 1 » 0 |
| 1.97 | AttenGpKa training set | 1 » 0 |
| 2.00 | IUPAC digitized pKa | 1 » 0 |
| 5.30 | QSARToolbox | 0 » -1 |
| 5.34 | IUPAC digitized pKa | 0 » -1 |
| 5.34 | IUPAC digitized pKa | 0 » -1 |
| 5.34 | AttenGpKa training set | 0 » -1 |
| 5.34 | QSARToolbox | 0 » -1 |