Molecule ID: mol30056
SMILES: CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
InChI: InChI=1S/C24H25FN4O3/c1-32-17-10-18-19-20(21(28(18)12-17)14-4-6-15(7-5-14)22(26)27)24(31)29(23(19)30)11-13-2-8-16(25)9-3-13/h2-9,17-21H,10-12H2,1H3,(H3,26,27)/t17-,18?,19-,20-,21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.68 | AttenGpKa training set | 2 » 1 |
| 10.90 | AttenGpKa training set | 1 » 0 |