Molecule ID: mol30072

SMILES: NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)C3[C@@H]3N2CCC3(F)F)cc1

InChI: InChI=1S/C23H20F3N3O3/c24-15-7-1-12(2-8-15)11-29-21(31)16-17(22(29)32)19-23(25,26)9-10-28(19)18(16)13-3-5-14(6-4-13)20(27)30/h1-8,16-19H,9-11H2,(H2,27,30)/t16-,17?,18-,19-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.00 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization