Molecule ID: mol17883

SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1

InChI: InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)11-15-9-16(23(24,25)26)5-6-17(15)19-12-29(13-21(30)31)20-7-8-27-10-18(19)20/h5-10,12,14H,2-4,11,13H2,1H3,(H,30,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization