Molecule ID: mol20697
SMILES: CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
InChI: InChI=1S/C27H30F4N6/c1-35(15-20-5-2-3-7-23(20)27(29,30)31)26-10-12-36(16-24(26)28)11-4-6-19-14-32-25-9-8-21(13-22(19)25)37-17-33-34-18-37/h2-3,5,7-9,13-14,17-18,24,26,32H,4,6,10-12,15-16H2,1H3/t24-,26-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.90 | OCHEM | 1 » 0 |
| 6.90 | Baltruschat ChEMBL | 1 » 0 |
| 6.90 | AttenGpKa training set | 1 » 0 |