Molecule ID: mol18369

SMILES: O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F

InChI: InChI=1S/C20H21ClF3N3O/c21-14-7-4-8-15(9-14)27-18-10-17(20(22,23)24)16(12-25-18)19(28)26-11-13-5-2-1-3-6-13/h4,7-10,12-13H,1-3,5-6,11H2,(H,25,27)(H,26,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization