Molecule ID: mol4635
SMILES: COc1cccc2ncncc12
InChI: InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.32 | QSARToolbox | 1 » 0 |
| 2.32 | IUPAC digitized pKa | 1 » 0 |
| 3.39 | QSARToolbox | 1 » 0 |
| 3.41 | AttenGpKa training set | 1 » 0 |