Molecule ID: mol341
SMILES: CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
InChI: InChI=1S/C25H26F4N4O2/c1-35-24(25(27,28)29)20-18-3-2-12-32(18)21(15-6-8-16(9-7-15)22(30)31)19(20)23(34)33(24)13-14-4-10-17(26)11-5-14/h4-11,18-21H,2-3,12-13H2,1H3,(H3,30,31)/t18-,19-,20-,21-,24+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.16 | AttenGpKa training set | 2 » 1 |
| 5.20 | OCHEM | 2 » 1 |
| 5.20 | Settimo | 2 » 1 |
| 5.20 | AttenGpKa training set | 2 » 1 |
| 11.19 | AttenGpKa training set | 1 » 0 |