Molecule ID: mol4373
SMILES: CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChI: InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.91 | AttenGpKa training set | 2 » 1 |
| 5.13 | QSARToolbox | 2 » 1 |
| 6.84 | QSARToolbox | 1 » 0 |
| 8.85 | IUPAC digitized pKa | 1 » 0 |
| 8.85 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 8.85 | Baltruschat ChEMBL | 1 » 0 |
| 8.85 | AttenGpKa training set | 1 » 0 |
| 10.72 | QSARToolbox | 0 » -1 |