Molecule ID: mol96
SMILES: C=CCc1ccccc1OCC(O)CNC(C)C
InChI: InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.51 | OCHEM | 1 » 0 |
| 9.51 | OCHEM | 1 » 0 |
| 9.51 | Settimo | 1 » 0 |
| 9.53 | OCHEM | 1 » 0 |
| 9.59 | Datawarrior | 1 » 0 |
| 9.59 | QSARToolbox | 1 » 0 |
| 9.59 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | Settimo | 1 » 0 |
| 9.60 | Settimo | 1 » 0 |
| 9.62 | AttenGpKa training set | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |