Molecule ID: mol17666

SMILES: NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1

InChI: InChI=1S/C22H22N4O2S/c23-14-5-15-29(27,28)26-17-12-10-16(11-13-17)24-22-18-6-1-3-8-20(18)25-21-9-4-2-7-19(21)22/h1-4,6-13,26H,5,14-15,23H2,(H,24,25)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization