Molecule ID: mol19000

SMILES: COc1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1

InChI: InChI=1S/C26H26ClN3O/c1-30(18-21-7-10-23(31-2)11-8-21)17-20-5-3-19(4-6-20)16-29-25-13-14-28-26-15-22(27)9-12-24(25)26/h3-15H,16-18H2,1-2H3,(H,28,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization