Molecule ID: mol3439
SMILES: NC(=O)c1ccccc1
InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.86 | AttenGpKa training set | 1 » 0 |
| 5.00 | AttenGpKa training set | 1 » 0 |
| 11.60 | QSARToolbox | 0 » -1 |
| 13.00 | QSARToolbox | 0 » -1 |
| 13.82 | AttenGpKa training set | 0 » -1 |