Molecule ID: mol18463

SMILES: CCON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1

InChI: InChI=1S/C23H30N8O3/c1-3-33-30-15-13-24-21(30)26-17-5-9-19(10-6-17)28-23(32)29-20-11-7-18(8-12-20)27-22-25-14-16-31(22)34-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,32)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization