Molecule ID: mol16339
SMILES: O=C(O)COCCN1CCN(C(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)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.18 | AttenGpKa training set | 2 » 1 |
| 2.19 | Baltruschat ChEMBL | 2 » 1 |
| 2.19 | QSARToolbox | 2 » 1 |
| 2.93 | Baltruschat ChEMBL | 2 » 1 |
| 2.93 | QSARToolbox | 2 » 1 |
| 3.10 | OCHEM | 2 » 1 |
| 3.10 | AttenGpKa training set | 2 » 1 |
| 7.45 | OCHEM | 0 » -1 |
| 7.96 | AttenGpKa training set | 0 » -1 |
| 8.00 | Baltruschat ChEMBL | 0 » -1 |