Molecule ID: mol4866
SMILES: Cn1cnc2nc(O)[nH]c2c1=O
InChI: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.52 | AttenGpKa training set | 0 » -1 |
| 8.54 | IUPAC digitized pKa | 0 » -1 |
| 11.83 | AttenGpKa training set | -1 » -2 |
| 11.87 | IUPAC digitized pKa | -1 » -2 |