Molecule ID: mol616
SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChI: InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.28 | OCHEM | 0 » -1 |
| 4.60 | OCHEM | 0 » -1 |
| 5.75 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 5.75 | OCHEM | 0 » -1 |
| 5.75 | OCHEM | 0 » -1 |
| 5.75 | OCHEM | 0 » -1 |
| 5.75 | OCHEM | 0 » -1 |
| 5.75 | AttenGpKa training set | 0 » -1 |
| 5.80 | OCHEM | 0 » -1 |
| 5.80 | Hunt | 0 » -1 |
| 5.80 | Baltruschat ChEMBL | 0 » -1 |
| 5.80 | Baltruschat ChEMBL | 0 » -1 |