Molecule ID: mol17882

SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1

InChI: InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)11-15-10-16(23(24,25)26)7-8-17(15)18-12-29(13-20(30)31)19-4-3-9-27-21(18)19/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,30,31)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.50 Baltruschat ChEMBL 2 » 1
5.60 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization