Molecule ID: mol13890
SMILES: COc1c(CN)cc(C)cc1CN
InChI: InChI=1S/C10H16N2O/c1-7-3-8(5-11)10(13-2)9(4-7)6-12/h3-4H,5-6,11-12H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | QSARToolbox | 2 » 1 |
| 8.50 | AttenGpKa training set | 2 » 1 |
| 8.85 | Datawarrior | 1 » 0 |
| 8.85 | OCHEM | 1 » 0 |
| 9.20 | AttenGpKa training set | 1 » 0 |