Molecule ID: mol18768

SMILES: Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization