Molecule ID: mol18467

SMILES: CON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3OC)cc2)cc1

InChI: InChI=1S/C22H28N6O2/c1-29-27-15-13-23-21(27)25-19-9-5-17(6-10-19)3-4-18-7-11-20(12-8-18)26-22-24-14-16-28(22)30-2/h5-12H,3-4,13-16H2,1-2H3,(H,23,25)(H,24,26)

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