Molecule ID: mol17886

SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization