Molecule ID: mol340
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
InChI: InChI=1S/C24H24F4N4O2/c25-16-9-3-13(4-10-16)12-32-22(33)18-19(23(32,34)24(26,27)28)17-2-1-11-31(17)20(18)14-5-7-15(8-6-14)21(29)30/h3-10,17-20,34H,1-2,11-12H2,(H3,29,30)/t17-,18-,19-,20-,23+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | OCHEM | 2 » 1 |
| 5.50 | Settimo | 2 » 1 |
| 5.50 | AttenGpKa training set | 2 » 1 |