Molecule ID: mol9681
SMILES: Cn1c(=O)[nH]c(=O)c2[nH]cnc21
InChI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.78 | OCHEM | 1 » 0 |
| 0.78 | Datawarrior | 1 » 0 |
| 8.10 | QSARToolbox | 0 » -1 |
| 8.10 | QSARToolbox | 0 » -1 |
| 8.49 | OCHEM | 0 » -1 |
| 8.49 | Datawarrior | 0 » -1 |
| 8.50 | AttenGpKa training set | 0 » -1 |
| 11.30 | AttenGpKa training set | -1 » -2 |
| 11.30 | QSARToolbox | -1 » -2 |
| 11.65 | Datawarrior | -1 » -2 |