Molecule ID: mol284
SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChI: InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/t17-,18-,19-,20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | AttenGpKa training set | 2 » 1 |
| 4.50 | OCHEM | 2 » 1 |
| 4.50 | Settimo | 2 » 1 |
| 11.14 | AttenGpKa training set | 1 » 0 |