Molecule ID: mol2187
SMILES: COc1ccnc(N)c1
InChI: InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.94 | QSARToolbox | 2 » 1 |
| 7.62 | QSARToolbox | 1 » 0 |
| 7.62 | IUPAC digitized pKa | 1 » 0 |
| 7.62 | Hunt | 1 » 0 |
| 7.62 | OCHEM | 1 » 0 |