Molecule ID: mol18471

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

InChI: InChI=1S/C21H25N7O3/c1-30-27-13-11-22-20(27)25-17-5-3-15(4-6-17)19(29)24-16-7-9-18(10-8-16)26-21-23-12-14-28(21)31-2/h3-10H,11-14H2,1-2H3,(H,22,25)(H,23,26)(H,24,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization