Molecule ID: mol6373
SMILES: COc1ncccc1N
InChI: InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.96 | IUPAC digitized pKa | 2 » 1 |
| -0.96 | QSARToolbox | 2 » 1 |
| 3.35 | QSARToolbox | 1 » 0 |
| 3.35 | IUPAC digitized pKa | 1 » 0 |
| 3.35 | OCHEM | 1 » 0 |