Molecule ID: mol300
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
InChI: InChI=1S/C23H22F2N4O2/c24-14-6-3-12(4-7-14)11-29-22(30)18-17-2-1-9-28(17)20(19(18)23(29)31)13-5-8-15(21(26)27)16(25)10-13/h3-8,10,17-20H,1-2,9,11H2,(H3,26,27)/t17-,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 |
| 10.69 | AttenGpKa training set | 1 » 0 |