Molecule ID: mol21235

SMILES: Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1

InChI: InChI=1S/C20H18ClN5/c1-12-8-13(2)18(14(3)9-12)25-19-17(21)11-23-20(26-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H2,23,24,25,26)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization