Molecule ID: mol12789
SMILES: OCc1nc2cc(Cl)ccc2[nH]1
InChI: InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.63 | Datawarrior | 1 » 0 |
| 4.63 | OCHEM | 1 » 0 |
| 11.46 | Datawarrior | 0 » -1 |
| 11.46 | OCHEM | 0 » -1 |
| 11.46 | QSARToolbox | 0 » -1 |