Molecule ID: mol17884

SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1

InChI: InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)12-16-10-17(23(24,25)26)7-8-19(16)29-13-15(11-20(30)31)18-4-3-9-27-21(18)29/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(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
4.20 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization