Molecule ID: mol4141
SMILES: Nc1cnc(O)nc1N
InChI: InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.34 | IUPAC digitized pKa | 1 » 0 |
| 4.34 | QSARToolbox | 1 » 0 |
| 4.37 | AttenGpKa training set | 1 » 0 |
| 11.45 | AttenGpKa training set | 0 » -1 |
| 11.48 | QSARToolbox | 0 » -1 |
| 11.48 | IUPAC digitized pKa | 0 » -1 |