Molecule ID: mol1948
SMILES: Sc1ccc(Br)cc1
InChI: InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.80 | Datawarrior | 0 » -1 |
| 5.80 | QSARToolbox | 0 » -1 |
| 5.80 | OCHEM | 0 » -1 |
| 6.02 | IUPAC digitized pKa | 0 » -1 |
| 6.02 | OCHEM | 0 » -1 |
| 6.02 | Hunt | 0 » -1 |
| 6.02 | OCHEM | 0 » -1 |
| 6.02 | AttenGpKa training set | 0 » -1 |