Molecule ID: mol2067
SMILES: Nc1ccc(Cl)cc1Cl
InChI: InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.00 | OCHEM | 1 » 0 |
| 2.00 | OCHEM | 1 » 0 |
| 2.00 | Hunt | 1 » 0 |
| 2.00 | OCHEM | 1 » 0 |
| 2.00 | QSARToolbox | 1 » 0 |
| 2.00 | QSARToolbox | 1 » 0 |
| 2.00 | AttenGpKa training set | 1 » 0 |
| 2.02 | IUPAC digitized pKa | 1 » 0 |
| 2.03 | OCHEM | 1 » 0 |
| 2.07 | OCHEM | 1 » 0 |
| 2.07 | Datawarrior | 1 » 0 |
| 2.14 | IUPAC digitized pKa | 1 » 0 |
| 2.14 | QSARToolbox | 1 » 0 |
| 2.50 | QSARToolbox | 1 » 0 |
| 2.55 | QSARToolbox | 1 » 0 |
| 2.55 | IUPAC digitized pKa | 1 » 0 |