Molecule ID: mol17885

SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization