Molecule ID: mol1022
SMILES: Nc1cc(Cl)ccc1Cl
InChI: InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.52 | AttenGpKa training set | 1 » 0 |
| 1.53 | IUPAC digitized pKa | 1 » 0 |
| 1.57 | IUPAC digitized pKa | 1 » 0 |
| 1.57 | OCHEM | 1 » 0 |
| 1.57 | Hunt | 1 » 0 |
| 1.57 | OCHEM | 1 » 0 |
| 1.57 | QSARToolbox | 1 » 0 |
| 2.05 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |