Molecule ID: mol17191
SMILES: OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI: InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.12 | QSARToolbox | 2 » 1 |
| 2.13 | AttenGpKa training set | 2 » 1 |
| 2.66 | OCHEM | 2 » 1 |
| 7.13 | AttenGpKa training set | 1 » 0 |
| 7.52 | OCHEM | 1 » 0 |
| 7.75 | Baltruschat ChEMBL | 1 » 0 |
| 7.75 | Baltruschat ChEMBL | 1 » 0 |