Molecule ID: mol74
SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChI: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.25 | Baltruschat ChEMBL | 1 » 0 |
| 8.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.30 | QSARToolbox | 1 » 0 |
| 8.48 | OCHEM | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |
| 8.50 | Settimo | 1 » 0 |
| 8.50 | Settimo | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | Baltruschat ChEMBL | 1 » 0 |
| 8.65 | Baltruschat ChEMBL | 1 » 0 |
| 8.65 | Baltruschat ChEMBL | 1 » 0 |
| 8.65 | Settimo | 1 » 0 |
| 8.65 | Settimo | 1 » 0 |
| 8.65 | Settimo | 1 » 0 |
| 8.66 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 8.75 | OCHEM | 1 » 0 |
| 8.75 | Hunt | 1 » 0 |
| 8.81 | AttenGpKa training set | 1 » 0 |
| 9.02 | Baltruschat ChEMBL | 1 » 0 |
| 9.02 | Baltruschat ChEMBL | 1 » 0 |
| 9.07 | Baltruschat ChEMBL | 1 » 0 |
| 14.29 | Baltruschat ChEMBL | 0 » -1 |