Molecule ID: mol18999

SMILES: CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12

InChI: InChI=1S/C27H29ClN4/c1-31(2)24-11-8-20(9-12-24)18-32(3)19-22-7-5-4-6-21(22)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
7.40 Baltruschat ChEMBL 2 » 1
9.71 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization