Molecule ID: mol6777
SMILES: CNc1nc(O)cnc1C(N)=O
InChI: InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.92 | QSARToolbox | 2 » 1 |
| -0.92 | IUPAC digitized pKa | 2 » 1 |
| -0.92 | AttenGpKa training set | 2 » 1 |
| 7.48 | IUPAC digitized pKa | 0 » -1 |
| 7.48 | IUPAC digitized pKa | 0 » -1 |
| 7.48 | AttenGpKa training set | 0 » -1 |
| 7.48 | QSARToolbox | 0 » -1 |