Molecule ID: mol3126
SMILES: CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
InChI: InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.60 | AttenGpKa training set | 1 » 0 |
| 8.64 | IUPAC digitized pKa | 1 » 0 |
| 8.64 | Datawarrior | 1 » 0 |
| 8.64 | OCHEM | 1 » 0 |
| 8.64 | QSARToolbox | 1 » 0 |