Molecule ID: mol1546
SMILES: NCc1ccc(Br)cc1
InChI: InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.13 | AttenGpKa training set | 1 » 0 |
| 9.13 | IUPAC digitized pKa | 1 » 0 |
| 9.13 | Hunt | 1 » 0 |
| 9.13 | OCHEM | 1 » 0 |
| 9.13 | QSARToolbox | 1 » 0 |