Molecule ID: mol323
SMILES: N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
InChI: InChI=1S/C23H21F3N4O2/c24-13-5-3-11(4-6-13)10-30-22(31)18-16-2-1-7-29(16)20(19(18)23(30)32)17-14(25)8-12(21(27)28)9-15(17)26/h3-6,8-9,16,18-20H,1-2,7,10H2,(H3,27,28)/t16-,18-,19-,20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | OCHEM | 2 » 1 |
| 4.20 | Settimo | 2 » 1 |
| 4.21 | AttenGpKa training set | 2 » 1 |
| 10.36 | AttenGpKa training set | 1 » 0 |