Molecule ID: mol18466

SMILES: CCON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3OCC)cc2)cc1

InChI: InChI=1S/C24H32N6O2/c1-3-31-29-17-15-25-23(29)27-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)28-24-26-16-18-30(24)32-4-2/h7-14H,3-6,15-18H2,1-2H3,(H,25,27)(H,26,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization