Molecule ID: mol100
SMILES: CC(C)NCC(O)COc1cccc2ccccc12
InChI: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.14 | OCHEM | 1 » 0 |
| 9.23 | QSARToolbox | 1 » 0 |
| 9.32 | QSARToolbox | 1 » 0 |
| 9.32 | QSARToolbox | 1 » 0 |
| 9.42 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.42 | QSARToolbox | 1 » 0 |
| 9.42 | QSARToolbox | 1 » 0 |
| 9.44 | QSARToolbox | 1 » 0 |
| 9.44 | QSARToolbox | 1 » 0 |
| 9.44 | AttenGpKa training set | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | Settimo | 1 » 0 |
| 9.45 | Settimo | 1 » 0 |
| 9.46 | Datawarrior | 1 » 0 |
| 9.46 | OCHEM | 1 » 0 |
| 9.46 | QSARToolbox | 1 » 0 |
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | QSARToolbox | 1 » 0 |
| 9.52 | OCHEM | 1 » 0 |
| 9.52 | OCHEM | 1 » 0 |
| 9.53 | QSARToolbox | 1 » 0 |
| 9.53 | QSARToolbox | 1 » 0 |
| 9.53 | QSARToolbox | 1 » 0 |
| 9.53 | OCHEM | 1 » 0 |
| 9.53 | Settimo | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | OCHEM | 1 » 0 |