Molecule ID: mol18464

SMILES: CON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1

InChI: InChI=1S/C21H26N8O3/c1-31-28-13-11-22-19(28)24-15-3-7-17(8-4-15)26-21(30)27-18-9-5-16(6-10-18)25-20-23-12-14-29(20)32-2/h3-10H,11-14H2,1-2H3,(H,22,24)(H,23,25)(H2,26,27,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization