Molecule ID: mol2668
SMILES: COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
InChI: InChI=1S/C25H27ClF2N4O/c1-33-24-11-10-23-25(32-24)20(21(26)15-31-23)8-7-18-5-6-19(14-30-18)29-12-2-3-16-13-17(27)4-9-22(16)28/h2-4,9-11,13,15,18-19,29-30H,5-8,12,14H2,1H3/b3-2+/t18-,19+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | Manchester | 2 » 1 |
| 8.90 | Manchester | 1 » 0 |