Molecule ID: mol17527
SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI: InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | AttenGpKa training set | 2 » 1 |
| 4.20 | Baltruschat ChEMBL | 2 » 1 |
| 4.55 | OCHEM | 2 » 1 |
| 7.76 | OCHEM | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 8.10 | AttenGpKa training set | 1 » 0 |