Molecule ID: mol1354
SMILES: COc1cncnc1O
InChI: InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.75 | IUPAC digitized pKa | 1 » 0 |
| 1.75 | Datawarrior | 1 » 0 |
| 1.75 | OCHEM | 1 » 0 |
| 1.75 | QSARToolbox | 1 » 0 |
| 1.75 | AttenGpKa training set | 1 » 0 |
| 8.60 | Datawarrior | 0 » -1 |
| 8.60 | AttenGpKa training set | 0 » -1 |
| 8.60 | OCHEM | 0 » -1 |
| 8.64 | IUPAC digitized pKa | 0 » -1 |
| 8.64 | Hunt | 0 » -1 |
| 8.64 | OCHEM | 0 » -1 |
| 8.64 | QSARToolbox | 0 » -1 |