Molecule ID: mol4638
SMILES: COc1cccc2cncnc12
InChI: InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.93 | QSARToolbox | 1 » 0 |
| 1.93 | IUPAC digitized pKa | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.51 | QSARToolbox | 1 » 0 |
| 3.51 | AttenGpKa training set | 1 » 0 |