Molecule ID: mol15780
SMILES: OCCC[n+]1cc(Br)c2ccccc2c1
InChI: InChI=1S/C12H13BrNO/c13-12-9-14(6-3-7-15)8-10-4-1-2-5-11(10)12/h1-2,4-5,8-9,15H,3,6-7H2/q+1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 11.99 | QSARToolbox | 1 » 0 |
| 11.99 | Datawarrior | 1 » 0 |
| 11.99 | OCHEM | 1 » 0 |
| 12.00 | QSARToolbox | 1 » 0 |