Molecule ID: mol984
SMILES: Cc1ccc(N)cc1Br
InChI: InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.98 | IUPAC digitized pKa | 1 » 0 |
| 3.98 | OCHEM | 1 » 0 |
| 3.98 | Hunt | 1 » 0 |
| 3.98 | AttenGpKa training set | 1 » 0 |
| 3.98 | QSARToolbox | 1 » 0 |
| 3.98 | QSARToolbox | 1 » 0 |
| 4.01 | OCHEM | 1 » 0 |
| 4.02 | Datawarrior | 1 » 0 |
| 4.02 | OCHEM | 1 » 0 |
| 4.04 | IUPAC digitized pKa | 1 » 0 |
| 4.40 | QSARToolbox | 1 » 0 |