Molecule ID: mol19450

SMILES: CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)ccc1C

InChI: InChI=1S/C21H28N4O2/c1-3-27-19-12-16(5-4-15(19)2)14-25-10-8-18(9-11-25)24-21(26)17-6-7-20(22)23-13-17/h4-7,12-13,18H,3,8-11,14H2,1-2H3,(H2,22,23)(H,24,26)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization