Molecule ID: mol16196
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI: InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | Baltruschat ChEMBL | 2 » 1 |
| 3.90 | AttenGpKa training set | 2 » 1 |
| 3.91 | QSARToolbox | 2 » 1 |
| 4.04 | Baltruschat ChEMBL | 2 » 1 |
| 4.04 | AttenGpKa training set | 2 » 1 |
| 5.03 | OCHEM | 2 » 1 |
| 7.61 | Baltruschat ChEMBL | 1 » 0 |
| 7.81 | Baltruschat ChEMBL | 1 » 0 |
| 8.08 | Baltruschat ChEMBL | 1 » 0 |
| 8.08 | AttenGpKa training set | 1 » 0 |
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 8.10 | Baltruschat ChEMBL | 1 » 0 |
| 8.22 | OCHEM | 1 » 0 |
| 8.40 | AttenGpKa training set | 1 » 0 |