Molecule ID: mol6376
SMILES: COc1ccc(N)cn1
InChI: InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.05 | IUPAC digitized pKa | 2 » 1 |
| 0.50 | QSARToolbox | 2 » 1 |
| 4.24 | OCHEM | 1 » 0 |
| 4.24 | Datawarrior | 1 » 0 |
| 4.28 | IUPAC digitized pKa | 1 » 0 |
| 4.28 | OCHEM | 1 » 0 |
| 4.28 | QSARToolbox | 1 » 0 |