Molecule ID: mol83
SMILES: CCN(CC)CCOC(=O)c1ccc(N)cc1
InChI: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | Jensen | 2 » 1 |
| 2.01 | QSARToolbox | 2 » 1 |
| 2.28 | AttenGpKa training set | 2 » 1 |
| 2.29 | OCHEM | 2 » 1 |
| 2.29 | OCHEM | 2 » 1 |
| 2.45 | IUPAC digitized pKa | 2 » 1 |
| 4.52 | QSARToolbox | 2 » 1 |
| 8.05 | IUPAC digitized pKa | 1 » 0 |
| 8.05 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 8.11 | OCHEM | 1 » 0 |
| 8.56 | QSARToolbox | 1 » 0 |
| 8.80 | QSARToolbox | 1 » 0 |
| 8.80 | QSARToolbox | 1 » 0 |
| 8.85 | OCHEM | 1 » 0 |
| 8.85 | OCHEM | 1 » 0 |
| 8.87 | AttenGpKa training set | 1 » 0 |
| 8.90 | QSARToolbox | 1 » 0 |
| 8.91 | IUPAC digitized pKa | 1 » 0 |
| 8.94 | QSARToolbox | 1 » 0 |
| 8.95 | OCHEM | 1 » 0 |
| 8.98 | QSARToolbox | 1 » 0 |
| 8.98 | IUPAC digitized pKa | 1 » 0 |
| 9.00 | Baltruschat ChEMBL | 1 » 0 |
| 9.04 | OCHEM | 1 » 0 |
| 9.04 | OCHEM | 1 » 0 |
| 9.04 | OCHEM | 1 » 0 |
| 9.04 | Settimo | 1 » 0 |
| 9.05 | QSARToolbox | 1 » 0 |
| 9.10 | Jensen | 1 » 0 |