Molecule ID: mol327
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1
InChI: InChI=1S/C23H21F3N4O2/c24-15-7-1-12(2-8-15)10-29-21(31)17-16-9-23(25,26)11-30(16)19(18(17)22(29)32)13-3-5-14(6-4-13)20(27)28/h1-8,16-19H,9-11H2,(H3,27,28)/t16-,17+,18+,19+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | OCHEM | 2 » 1 |
| 2.00 | Settimo | 2 » 1 |