Molecule ID: mol12693
SMILES: CN(C)Cc1cc(Br)ccc1O
InChI: InChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.58 | OCHEM | 1 » 0 |
| 7.58 | Datawarrior | 1 » 0 |
| 10.62 | AttenGpKa training set | 0 » -1 |
| 10.71 | Datawarrior | 0 » -1 |
| 10.71 | OCHEM | 0 » -1 |