Molecule ID: mol1438
SMILES: Oc1ncc2cccnc2n1
InChI: InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.60 | QSARToolbox | 1 » 0 |
| 1.81 | QSARToolbox | 1 » 0 |
| 1.81 | IUPAC digitized pKa | 1 » 0 |
| 8.98 | Hunt | 0 » -1 |
| 9.10 | AttenGpKa training set | 0 » -1 |