Molecule ID: mol3965
SMILES: CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.88 | AttenGpKa training set | 2 » 1 |
| 2.16 | Datawarrior | 2 » 1 |
| 2.16 | OCHEM | 2 » 1 |
| 2.16 | OCHEM | 2 » 1 |
| 2.16 | QSARToolbox | 2 » 1 |
| 8.05 | Datawarrior | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |
| 8.16 | QSARToolbox | 1 » 0 |
| 8.16 | IUPAC digitized pKa | 1 » 0 |
| 8.16 | OCHEM | 1 » 0 |
| 8.32 | AttenGpKa training set | 1 » 0 |