Molecule ID: mol24445
SMILES: CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1
InChI: InChI=1S/C17H21ClN2O/c1-17(21-13-12-20(2)3,16-6-4-5-11-19-16)14-7-9-15(18)10-8-14/h4-11H,12-13H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.77 | AttenGpKa training set | 2 » 1 |
| 8.98 | AttenGpKa training set | 1 » 0 |