Molecule ID: mol29767
SMILES: CN1CCC(N(c2ccccc2)c2cccs2)CC1
InChI: InChI=1S/C16H20N2S/c1-17-11-9-15(10-12-17)18(16-8-5-13-19-16)14-6-3-2-4-7-14/h2-8,13,15H,9-12H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.36 | AttenGpKa training set | 2 » 1 |
| 8.39 | AttenGpKa training set | 1 » 0 |