Molecule ID: mol72
SMILES: CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChI: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.15 | QSARToolbox | 2 » 1 |
| 2.24 | AttenGpKa training set | 2 » 1 |
| 5.78 | QSARToolbox | 1 » 0 |
| 8.20 | QSARToolbox | 1 » 0 |
| 8.20 | IUPAC digitized pKa | 1 » 0 |
| 8.20 | OCHEM | 1 » 0 |
| 8.39 | Baltruschat ChEMBL | 1 » 0 |
| 8.47 | QSARToolbox | 1 » 0 |
| 8.48 | AttenGpKa training set | 1 » 0 |
| 8.49 | OCHEM | 1 » 0 |
| 8.49 | Settimo | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |
| 8.50 | Jensen | 1 » 0 |
| 8.60 | OCHEM | 1 » 0 |
| 8.60 | Settimo | 1 » 0 |
| 8.60 | Settimo | 1 » 0 |