Molecule ID: mol5264
SMILES: CNc1ccc(C(=O)O)cc1
InChI: InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.22 | IUPAC digitized pKa | 1 » 0 |
| 5.04 | QSARToolbox | 0 » -1 |
| 5.04 | IUPAC digitized pKa | 0 » -1 |
| 5.04 | AttenGpKa training set | 0 » -1 |