Molecule ID: mol4379
SMILES: Clc1ccc2ncccc2c1
InChI: InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.27 | QSARToolbox | 1 » 0 |
| 3.27 | IUPAC digitized pKa | 1 » 0 |
| 3.85 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.85 | OCHEM | 1 » 0 |
| 3.85 | OCHEM | 1 » 0 |
| 3.99 | IUPAC digitized pKa | 1 » 0 |
| 3.99 | AttenGpKa training set | 1 » 0 |
| 3.99 | QSARToolbox | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.10 | QSARToolbox | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |