Molecule ID: mol20843

SMILES: CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12

InChI: InChI=1S/C37H38N6O5/c1-4-46-36(44)35-26(2)42(25-27-12-7-5-8-13-27)32-18-17-30(23-31(32)35)47-21-11-20-38-24-28-16-19-33(34(22-28)45-3)48-37-39-40-41-43(37)29-14-9-6-10-15-29/h5-10,12-19,22-23,38H,4,11,20-21,24-25H2,1-3H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization