Molecule ID: mol483
SMILES: O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChI: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | OCHEM | 2 » 1 |
| 3.00 | Hunt | 2 » 1 |
| 3.00 | Hunt | 2 » 1 |
| 7.95 | OCHEM | 0 » -1 |
| 7.95 | Hunt | 0 » -1 |
| 7.95 | Hunt | 0 » -1 |