Molecule ID: mol21095

SMILES: CCCC(C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21

InChI: InChI=1S/C20H21ClF3N3O/c1-4-6-12(3)27-16-9-10-25-18(19(16)26-17(27)5-2)14-8-7-13(11-15(14)21)28-20(22,23)24/h7-12H,4-6H2,1-3H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization