Molecule ID: mol1396
SMILES: CCCc1ccc(O)c2ncccc12
InChI: InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | QSARToolbox | 1 » 0 |
| 5.00 | AttenGpKa training set | 1 » 0 |
| 9.70 | QSARToolbox | 0 » -1 |
| 9.70 | Hunt | 0 » -1 |
| 9.70 | AttenGpKa training set | 0 » -1 |