Molecule ID: mol61
SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C
InChI: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.25 | QSARToolbox | 1 » 0 |
| 7.63 | OCHEM | 1 » 0 |
| 7.63 | Baltruschat ChEMBL | 1 » 0 |
| 7.72 | OCHEM | 1 » 0 |
| 7.72 | Datawarrior | 1 » 0 |
| 7.85 | QSARToolbox | 1 » 0 |
| 7.86 | Baltruschat ChEMBL | 1 » 0 |
| 7.89 | OCHEM | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | Jensen | 1 » 0 |
| 7.91 | AttenGpKa training set | 1 » 0 |
| 7.93 | OCHEM | 1 » 0 |
| 7.93 | OCHEM | 1 » 0 |
| 7.93 | OCHEM | 1 » 0 |
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | OCHEM | 1 » 0 |
| 7.94 | Hunt | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | Baltruschat ChEMBL | 1 » 0 |
| 7.94 | Settimo | 1 » 0 |
| 7.94 | Settimo | 1 » 0 |
| 7.95 | QSARToolbox | 1 » 0 |
| 7.95 | OCHEM | 1 » 0 |
| 7.95 | OCHEM | 1 » 0 |
| 7.95 | OCHEM | 1 » 0 |
| 7.95 | Settimo | 1 » 0 |
| 7.97 | QSARToolbox | 1 » 0 |
| 8.01 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 8.01 | OCHEM | 1 » 0 |
| 8.01 | OCHEM | 1 » 0 |
| 8.50 | Baltruschat ChEMBL | 1 » 0 |