Molecule ID: mol985
SMILES: Cc1cc(Br)ccc1N
InChI: InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | QSARToolbox | 1 » 0 |
| 3.58 | QSARToolbox | 1 » 0 |
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | Datawarrior | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | Hunt | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.65 | AttenGpKa training set | 1 » 0 |