Molecule ID: mol983
SMILES: COc1ccc(N)cc1Br
InChI: InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.08 | QSARToolbox | 1 » 0 |
| 4.08 | IUPAC digitized pKa | 1 » 0 |
| 4.08 | Hunt | 1 » 0 |
| 4.08 | AttenGpKa training set | 1 » 0 |
| 4.09 | OCHEM | 1 » 0 |
| 4.09 | IUPAC digitized pKa | 1 » 0 |
| 4.09 | Datawarrior | 1 » 0 |
| 4.09 | OCHEM | 1 » 0 |
| 4.80 | QSARToolbox | 1 » 0 |
| 4.90 | QSARToolbox | 1 » 0 |