Molecule ID: mol325
SMILES: N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
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)12-8-14(25)17(21(27)28)15(26)9-12/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 |
|---|---|---|
| 3.70 | OCHEM | 2 » 1 |
| 3.70 | Settimo | 2 » 1 |
| 3.73 | AttenGpKa training set | 2 » 1 |
| 10.06 | AttenGpKa training set | 1 » 0 |