Molecule ID: mol982
SMILES: CN(C)c1ccc(Br)cc1
InChI: InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.23 | AttenGpKa training set | 1 » 0 |
| 4.23 | QSARToolbox | 1 » 0 |
| 4.23 | QSARToolbox | 1 » 0 |
| 4.23 | IUPAC digitized pKa | 1 » 0 |
| 4.23 | OCHEM | 1 » 0 |
| 4.23 | Hunt | 1 » 0 |
| 4.25 | Datawarrior | 1 » 0 |
| 4.25 | OCHEM | 1 » 0 |
| 4.26 | OCHEM | 1 » 0 |
| 4.28 | QSARToolbox | 1 » 0 |
| 4.28 | IUPAC digitized pKa | 1 » 0 |
| 4.28 | QSARToolbox | 1 » 0 |