Molecule ID: mol328
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1
InChI: InChI=1S/C24H25F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-22H,1-2,11-12H2,(H3,28,29)/t17-,18-,19-,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.60 | OCHEM | 2 » 1 |
| 5.60 | Settimo | 2 » 1 |
| 5.61 | AttenGpKa training set | 2 » 1 |
| 11.07 | AttenGpKa training set | 1 » 0 |