Molecule ID: mol4410
SMILES: Oc1cc(O)c2ccccc2n1
InChI: InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.76 | OCHEM | 1 » 0 |
| 0.76 | QSARToolbox | 1 » 0 |
| 0.76 | QSARToolbox | 1 » 0 |
| 0.76 | Datawarrior | 1 » 0 |
| 0.76 | AttenGpKa training set | 1 » 0 |
| 5.86 | Datawarrior | 0 » -1 |
| 5.86 | AttenGpKa training set | 0 » -1 |
| 5.86 | QSARToolbox | 0 » -1 |
| 5.90 | IUPAC digitized pKa | 0 » -1 |
| 5.90 | QSARToolbox | 0 » -1 |