Molecule ID: mol4887
SMILES: Cn1cnc2c(O)ncnc21
InChI: InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.83 | IUPAC digitized pKa | 2 » 1 |
| 1.86 | Datawarrior | 2 » 1 |
| 1.86 | OCHEM | 2 » 1 |
| 8.90 | QSARToolbox | 0 » -1 |
| 8.90 | AttenGpKa training set | 0 » -1 |
| 9.11 | OCHEM | 0 » -1 |
| 9.11 | Datawarrior | 0 » -1 |
| 9.35 | IUPAC digitized pKa | 0 » -1 |
| 10.30 | IUPAC digitized pKa | 0 » -1 |