Molecule ID: mol22762
SMILES: Nc1cccc(C(=O)O)c1C(=O)O
InChI: InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | AttenGpKa training set | 1 » 0 |
| 3.00 | QSARToolbox | 0 » -1 |
| 3.53 | AttenGpKa training set | 0 » -1 |
| 5.70 | QSARToolbox | -1 » -2 |
| 5.80 | AttenGpKa training set | -1 » -2 |