Molecule ID: mol9682
SMILES: Cn1cnc2c(=O)[nH]c(=O)[nH]c21
InChI: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.15 | Datawarrior | 0 » -1 |
| 6.15 | OCHEM | 0 » -1 |
| 6.25 | QSARToolbox | 0 » -1 |
| 6.30 | AttenGpKa training set | 0 » -1 |
| 6.30 | QSARToolbox | 0 » -1 |
| 10.50 | Datawarrior | -1 » -2 |