Molecule ID: mol313
SMILES: C=CC[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/C26H29FN4O/c1-2-4-20-22-21-5-3-14-30(21)24(17-8-10-18(11-9-17)25(28)29)23(22)26(32)31(20)15-16-6-12-19(27)13-7-16/h2,6-13,20-24H,1,3-5,14-15H2,(H3,28,29)/t20-,21+,22+,23+,24+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.19 | AttenGpKa training set | 2 » 1 |
| 6.20 | OCHEM | 2 » 1 |
| 6.20 | Settimo | 2 » 1 |