Molecule ID: mol1646
SMILES: Cc1cc(N)ccc1Br
InChI: InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.05 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | Hunt | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | AttenGpKa training set | 1 » 0 |
| 4.50 | QSARToolbox | 1 » 0 |