Molecule ID: mol3963
SMILES: CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI: InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.96 | QSARToolbox | 2 » 1 |
| 2.43 | IUPAC digitized pKa | 2 » 1 |
| 2.43 | Datawarrior | 2 » 1 |
| 2.43 | QSARToolbox | 2 » 1 |
| 2.43 | QSARToolbox | 2 » 1 |
| 7.81 | OCHEM | 1 » 0 |
| 7.81 | QSARToolbox | 1 » 0 |
| 7.81 | QSARToolbox | 1 » 0 |
| 7.81 | IUPAC digitized pKa | 1 » 0 |
| 7.81 | Datawarrior | 1 » 0 |
| 7.98 | OCHEM | 1 » 0 |
| 8.15 | QSARToolbox | 1 » 0 |
| 8.15 | IUPAC digitized pKa | 1 » 0 |
| 8.15 | AttenGpKa training set | 1 » 0 |