Molecule ID: mol13291
SMILES: CCN(CC)Cc1cc(Br)ccc1O
InChI: InChI=1S/C11H16BrNO/c1-3-13(4-2)8-9-7-10(12)5-6-11(9)14/h5-7,14H,3-4,8H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.35 | AttenGpKa training set | 1 » 0 |
| 7.70 | OCHEM | 1 » 0 |
| 7.70 | Datawarrior | 1 » 0 |
| 8.29 | QSARToolbox | 1 » 0 |
| 9.78 | QSARToolbox | 1 » 0 |
| 10.67 | Datawarrior | 0 » -1 |
| 10.67 | OCHEM | 0 » -1 |
| 10.72 | QSARToolbox | 0 » -1 |