Molecule ID: mol18767

SMILES: Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1

InChI: InChI=1S/C24H26N6O2/c1-16(19-6-4-3-5-7-19)11-26-23-24(32)30(17(2)12-27-23)14-22(31)25-13-18-8-9-20-21(10-18)29-15-28-20/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,25,31)(H,26,27)(H,28,29)/t16-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization