Molecule ID: mol8830
SMILES: NNc1ccc(Cl)cc1
InChI: InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.10 | AttenGpKa training set | 2 » 1 |
| -6.10 | QSARToolbox | 2 » 1 |
| 4.96 | QSARToolbox | 1 » 0 |
| 4.96 | QSARToolbox | 1 » 0 |
| 5.03 | OCHEM | 1 » 0 |
| 5.03 | AttenGpKa training set | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | IUPAC digitized pKa | 1 » 0 |