Molecule ID: mol4795
SMILES: Oc1nc2cncnc2nc1O
InChI: InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.90 | AttenGpKa training set | 1 » 0 |
| 6.87 | QSARToolbox | 0 » -1 |
| 6.87 | AttenGpKa training set | 0 » -1 |
| 6.89 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | IUPAC digitized pKa | -1 » -2 |
| 10.00 | QSARToolbox | -1 » -2 |
| 10.00 | AttenGpKa training set | -1 » -2 |