Molecule ID: mol4040
SMILES: COc1ccnnc1
InChI: InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.66 | IUPAC digitized pKa | 1 » 0 |
| 3.66 | OCHEM | 1 » 0 |
| 3.66 | QSARToolbox | 1 » 0 |
| 3.70 | Datawarrior | 1 » 0 |
| 3.70 | OCHEM | 1 » 0 |
| 3.70 | AttenGpKa training set | 1 » 0 |
| 3.70 | QSARToolbox | 1 » 0 |