Molecule ID: mol11134
SMILES: CN(C)Cc1cc(Cl)ccc1O
InChI: InChI=1S/C9H12ClNO/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 |
|---|---|---|
| 7.95 | QSARToolbox | 1 » 0 |
| 7.95 | IUPAC digitized pKa | 1 » 0 |
| 7.95 | AttenGpKa training set | 1 » 0 |
| 8.02 | Datawarrior | 1 » 0 |
| 8.02 | OCHEM | 1 » 0 |
| 10.59 | AttenGpKa training set | 0 » -1 |
| 10.97 | Datawarrior | 0 » -1 |
| 10.97 | OCHEM | 0 » -1 |