Molecule ID: mol4772
SMILES: CC1=Nc2cnc(O)nc2NC1
InChI: InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.38 | IUPAC digitized pKa | 1 » 0 |
| 3.42 | AttenGpKa training set | 1 » 0 |
| 11.85 | AttenGpKa training set | -1 » -2 |
| 11.89 | IUPAC digitized pKa | -1 » -2 |