Molecule ID: mol3180
SMILES: CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChI: InChI=1S/C18H20N2/c1-20(2)14-13-18(15-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13-14H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.26 | IUPAC digitized pKa | 1 » 0 |
| 8.26 | OCHEM | 1 » 0 |
| 8.26 | QSARToolbox | 1 » 0 |
| 8.31 | Datawarrior | 1 » 0 |
| 8.31 | OCHEM | 1 » 0 |
| 8.31 | QSARToolbox | 1 » 0 |
| 8.54 | AttenGpKa training set | 1 » 0 |