Molecule ID: mol86
SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | OCHEM | 1 » 0 |
| 8.66 | OCHEM | 1 » 0 |
| 8.68 | OCHEM | 1 » 0 |
| 8.68 | QSARToolbox | 1 » 0 |
| 8.75 | AttenGpKa training set | 1 » 0 |
| 8.89 | QSARToolbox | 1 » 0 |
| 8.90 | OCHEM | 1 » 0 |
| 8.92 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 8.92 | OCHEM | 1 » 0 |
| 8.92 | OCHEM | 1 » 0 |
| 8.92 | OCHEM | 1 » 0 |
| 8.92 | Settimo | 1 » 0 |
| 8.92 | Settimo | 1 » 0 |
| 9.07 | OCHEM | 1 » 0 |
| 9.07 | Settimo | 1 » 0 |