Molecule ID: mol20027

SMILES: CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1

InChI: InChI=1S/C27H28N4O/c1-2-3-18-29-27(32)22-14-12-21(13-15-22)25-17-16-24(20-8-5-4-6-9-20)31(25)19-23-10-7-11-26(28)30-23/h4-17H,2-3,18-19H2,1H3,(H2,28,30)(H,29,32)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization