Molecule ID: mol6256
SMILES: NCc1ccc(Cl)cc1
InChI: InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.14 | IUPAC digitized pKa | 1 » 0 |
| 9.14 | AttenGpKa training set | 1 » 0 |
| 9.14 | QSARToolbox | 1 » 0 |
| 9.18 | IUPAC digitized pKa | 1 » 0 |
| 9.18 | QSARToolbox | 1 » 0 |
| 9.19 | OCHEM | 1 » 0 |
| 9.20 | QSARToolbox | 1 » 0 |
| 9.20 | IUPAC digitized pKa | 1 » 0 |
| 9.24 | QSARToolbox | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | Datawarrior | 1 » 0 |