Molecule ID: mol1545
SMILES: NCc1cccc(Br)c1
InChI: InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.96 | AttenGpKa training set | 1 » 0 |
| 8.98 | QSARToolbox | 1 » 0 |
| 8.98 | IUPAC digitized pKa | 1 » 0 |
| 8.98 | Hunt | 1 » 0 |
| 8.98 | OCHEM | 1 » 0 |