Molecule ID: mol6375
SMILES: COc1cc(N)ccn1
InChI: InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -5.86 | QSARToolbox | 2 » 1 |
| 7.05 | IUPAC digitized pKa | 1 » 0 |
| 7.05 | OCHEM | 1 » 0 |
| 7.50 | QSARToolbox | 1 » 0 |