Molecule ID: mol6255
SMILES: NCc1cccc(Cl)c1
InChI: InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.99 | AttenGpKa training set | 1 » 0 |
| 8.99 | QSARToolbox | 1 » 0 |
| 8.99 | IUPAC digitized pKa | 1 » 0 |
| 9.00 | IUPAC digitized pKa | 1 » 0 |
| 9.00 | OCHEM | 1 » 0 |
| 9.00 | QSARToolbox | 1 » 0 |
| 9.01 | IUPAC digitized pKa | 1 » 0 |
| 9.10 | QSARToolbox | 1 » 0 |