Molecule ID: mol64
SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.76 | Baltruschat ChEMBL | 2 » 1 |
| 5.27 | Baltruschat ChEMBL | 1 » 0 |
| 7.70 | OCHEM | 1 » 0 |
| 7.70 | Baltruschat ChEMBL | 1 » 0 |
| 7.98 | AttenGpKa training set | 1 » 0 |
| 8.00 | Baltruschat ChEMBL | 1 » 0 |
| 8.02 | OCHEM | 1 » 0 |
| 8.02 | Settimo | 1 » 0 |
| 8.06 | OCHEM | 1 » 0 |
| 8.06 | OCHEM | 1 » 0 |
| 8.06 | Baltruschat ChEMBL | 1 » 0 |
| 8.06 | Baltruschat ChEMBL | 1 » 0 |
| 8.06 | Baltruschat ChEMBL | 1 » 0 |
| 8.06 | Settimo | 1 » 0 |
| 8.06 | Settimo | 1 » 0 |
| 8.08 | OCHEM | 1 » 0 |
| 8.08 | Hunt | 1 » 0 |