Molecule ID: mol20482

SMILES: COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1

InChI: InChI=1S/C26H28ClN7O3/c1-36-23-10-17(33-15-18-13-32(8-9-35)14-19(16-33)37-18)5-6-21(23)30-26-29-11-20(27)25(31-26)22-12-28-24-4-2-3-7-34(22)24/h2-7,10-12,18-19,35H,8-9,13-16H2,1H3,(H,29,30,31)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.40 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization