Molecule ID: mol18997

SMILES: CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1

InChI: InChI=1S/C27H29ClN4/c1-31(2)24-11-8-22(9-12-24)19-32(3)18-21-6-4-20(5-7-21)17-30-26-14-15-29-27-16-23(28)10-13-25(26)27/h4-16H,17-19H2,1-3H3,(H,29,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization