Molecule ID: mol8027
SMILES: Cc1nc2cnccc2nc1O
InChI: InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.10 | QSARToolbox | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 8.68 | IUPAC digitized pKa | 0 » -1 |
| 8.68 | QSARToolbox | 0 » -1 |