Molecule ID: mol1000
SMILES: CNc1ccc(Cl)cc1
InChI: InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | Hunt | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | QSARToolbox | 1 » 0 |
| 4.25 | AttenGpKa training set | 1 » 0 |