Molecule ID: mol20844

SMILES: CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12

InChI: InChI=1S/C38H40N6O5/c1-4-47-37(45)36-27(2)43(26-28-13-7-5-8-14-28)33-19-18-31(24-32(33)36)48-22-12-11-21-39-25-29-17-20-34(35(23-29)46-3)49-38-40-41-42-44(38)30-15-9-6-10-16-30/h5-10,13-20,23-24,39H,4,11-12,21-22,25-26H2,1-3H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization