Molecule ID: mol324
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
InChI: InChI=1S/C23H21F3N4O2/c24-12-5-3-11(4-6-12)10-30-22(31)16-15-2-1-9-29(15)20(17(16)23(30)32)13-7-8-14(21(27)28)19(26)18(13)25/h3-8,15-17,20H,1-2,9-10H2,(H3,27,28)/t15-,16-,17-,20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | OCHEM | 2 » 1 |
| 3.70 | Settimo | 2 » 1 |
| 3.73 | AttenGpKa training set | 2 » 1 |
| 10.28 | AttenGpKa training set | 1 » 0 |