Molecule ID: mol4565
SMILES: COc1cnnc2ccccc12
InChI: InChI=1S/C9H8N2O/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | Datawarrior | 1 » 0 |
| 3.21 | OCHEM | 1 » 0 |
| 3.21 | AttenGpKa training set | 1 » 0 |
| 3.21 | QSARToolbox | 1 » 0 |