Molecule ID: mol314
SMILES: CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
InChI: InChI=1S/C26H31FN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20-,21-,22-,23+,24-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | 2 » 1 |
| 6.50 | Settimo | 2 » 1 |
| 6.52 | AttenGpKa training set | 2 » 1 |