Molecule ID: mol3572
SMILES: CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
InChI: InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.49 | QSARToolbox | 1 » 0 |
| 7.49 | IUPAC digitized pKa | 1 » 0 |
| 7.54 | QSARToolbox | 1 » 0 |
| 7.54 | Datawarrior | 1 » 0 |
| 7.54 | OCHEM | 1 » 0 |
| 8.16 | OCHEM | 1 » 0 |
| 8.83 | QSARToolbox | 1 » 0 |
| 8.83 | IUPAC digitized pKa | 1 » 0 |