Molecule ID: mol3546
SMILES: CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChI: InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.39 | AttenGpKa training set | 1 » 0 |
| 6.84 | IUPAC digitized pKa | 2 » 1 |
| 6.90 | IUPAC digitized pKa | 2 » 1 |
| 6.90 | QSARToolbox | 1 » 0 |
| 6.93 | OCHEM | 1 » 0 |
| 6.93 | Datawarrior | 1 » 0 |
| 6.96 | QSARToolbox | 1 » 0 |