Molecule ID: mol106
SMILES: C=CCOc1ccccc1OCC(O)CNC(C)C
InChI: InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | AttenGpKa training set | 1 » 0 |
| 9.57 | QSARToolbox | 1 » 0 |
| 9.57 | OCHEM | 1 » 0 |
| 9.57 | Settimo | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |