Molecule ID: mol1832
SMILES: Oc1ccc(Cl)c2cccnc12
InChI: InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | Baltruschat ChEMBL | 1 » 0 |
| 3.56 | QSARToolbox | 1 » 0 |
| 3.56 | IUPAC digitized pKa | 1 » 0 |
| 3.56 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.56 | OCHEM | 1 » 0 |
| 3.56 | OCHEM | 1 » 0 |
| 3.68 | Datawarrior | 1 » 0 |
| 3.68 | QSARToolbox | 1 » 0 |
| 3.68 | OCHEM | 1 » 0 |
| 3.74 | AttenGpKa training set | 1 » 0 |
| 3.80 | QSARToolbox | 1 » 0 |
| 3.80 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | Baltruschat ChEMBL | 0 » -1 |
| 8.70 | AttenGpKa training set | 0 » -1 |
| 9.05 | OCHEM | 0 » -1 |
| 9.05 | Hunt | 0 » -1 |
| 9.34 | IUPAC digitized pKa | 0 » -1 |
| 9.34 | QSARToolbox | 0 » -1 |