Molecule ID: mol6398
SMILES: O=c1ccc(Cl)c[nH]1
InChI: InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.01 | IUPAC digitized pKa | 1 » 0 |
| 0.01 | AttenGpKa training set | 1 » 0 |
| 0.10 | QSARToolbox | 1 » 0 |
| 1.30 | QSARToolbox | 1 » 0 |
| 9.98 | AttenGpKa training set | 0 » -1 |
| 10.03 | IUPAC digitized pKa | 0 » -1 |
| 10.03 | OCHEM | 0 » -1 |
| 10.03 | OCHEM | 0 » -1 |