Molecule ID: mol4812
SMILES: Oc1ncnc2nccnc12
InChI: InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.17 | AttenGpKa training set | 1 » 0 |
| 1.00 | QSARToolbox | 1 » 0 |
| 7.89 | QSARToolbox | 0 » -1 |
| 7.89 | AttenGpKa training set | 0 » -1 |
| 7.92 | IUPAC digitized pKa | 0 » -1 |