Molecule ID: mol19639

SMILES: Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O

InChI: InChI=1S/C22H26ClN7O2/c1-25-19-18(20(31)26(2)22(25)32)30-14-13-29(21(30)24-19)8-4-7-27-9-11-28(12-10-27)17-6-3-5-16(23)15-17/h3,5-6,13-15H,4,7-12H2,1-2H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.35 OCHEM 1 » 0
8.35 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization