Molecule ID: mol9680
SMILES: Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.19 | Datawarrior | 1 » 0 |
| 1.19 | OCHEM | 1 » 0 |
| 7.70 | QSARToolbox | 0 » -1 |
| 7.70 | QSARToolbox | 0 » -1 |
| 7.70 | QSARToolbox | 0 » -1 |
| 7.70 | AttenGpKa training set | 0 » -1 |
| 7.88 | Datawarrior | 0 » -1 |
| 7.88 | OCHEM | 0 » -1 |
| 7.90 | QSARToolbox | 0 » -1 |
| 11.90 | Datawarrior | -1 » -2 |
| 12.00 | QSARToolbox | -1 » -2 |
| 12.05 | AttenGpKa training set | -1 » -2 |
| 12.20 | QSARToolbox | -1 » -2 |