Molecule ID: mol18629

SMILES: COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C

InChI: InChI=1S/C40H56N2O8/c1-28(2)10-12-30-32(48-20-8-6-14-41-16-22-46-23-17-41)26-34-37(38(30)43)39(44)36-31(13-11-29(3)4)40(45-5)35(27-33(36)50-34)49-21-9-7-15-42-18-24-47-25-19-42/h10-11,26-27,43H,6-9,12-25H2,1-5H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization