Molecule ID: mol3991
SMILES: COc1cnccn1
InChI: InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.75 | IUPAC digitized pKa | 1 » 0 |
| 0.75 | Datawarrior | 1 » 0 |
| 0.75 | OCHEM | 1 » 0 |
| 0.75 | OCHEM | 1 » 0 |
| 0.75 | QSARToolbox | 1 » 0 |
| 0.75 | QSARToolbox | 1 » 0 |
| 0.75 | AttenGpKa training set | 1 » 0 |