Molecule ID: mol18769

SMILES: Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1

InChI: InChI=1S/C23H24N6O3/c1-15-12-27-22(25-10-9-16-5-3-2-4-6-16)23(31)29(15)14-20(30)26-13-17-7-8-18-19(11-17)32-28-21(18)24/h2-8,11-12H,9-10,13-14H2,1H3,(H2,24,28)(H,25,27)(H,26,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization