Molecule ID: mol8307
SMILES: Cc1nc(O)nc2nc[nH]c12
InChI: InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.24 | IUPAC digitized pKa | 1 » 0 |
| 2.29 | AttenGpKa training set | 1 » 0 |
| 8.87 | AttenGpKa training set | 0 » -1 |
| 8.90 | IUPAC digitized pKa | 0 » -1 |
| 12.46 | IUPAC digitized pKa | -1 » -2 |
| 12.46 | AttenGpKa training set | -1 » -2 |