Molecule ID: mol4815
SMILES: Oc1cnc2cncnc2n1
InChI: InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.00 | AttenGpKa training set | 1 » 0 |
| 1.20 | AttenGpKa training set | 1 » 0 |
| 1.20 | QSARToolbox | 1 » 0 |
| 6.41 | QSARToolbox | 0 » -1 |
| 6.43 | AttenGpKa training set | 0 » -1 |