Molecule ID: mol12618
SMILES: Cc1cc(CN)c(O)c(CN)c1
InChI: InChI=1S/C9H14N2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5,10-11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.00 | Datawarrior | 2 » 1 |
| 7.00 | OCHEM | 2 » 1 |
| 7.00 | QSARToolbox | 2 » 1 |
| 7.00 | AttenGpKa training set | 2 » 1 |
| 9.70 | OCHEM | 2 » 1 |
| 9.70 | Datawarrior | 2 » 1 |
| 9.70 | AttenGpKa training set | 2 » 1 |