Molecule ID: mol1423
SMILES: Cc1cc(O)cc(C)c1C#N
InChI: InChI=1S/C9H9NO/c1-6-3-8(11)4-7(2)9(6)5-10/h3-4,11H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.21 | Datawarrior | 0 » -1 |
| 8.21 | OCHEM | 0 » -1 |
| 8.21 | OCHEM | 0 » -1 |
| 8.21 | Hunt | 0 » -1 |
| 8.21 | OCHEM | 0 » -1 |
| 8.21 | OCHEM | 0 » -1 |
| 8.21 | AttenGpKa training set | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |