Molecule ID: mol19720

SMILES: COc1c(OCC(O)CN)cc2oc3cc(OCC(O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C

InChI: InChI=1S/C30H40N2O8/c1-16(2)6-8-20-22(38-14-18(33)12-31)10-24-27(28(20)35)29(36)26-21(9-7-17(3)4)30(37-5)25(11-23(26)40-24)39-15-19(34)13-32/h6-7,10-11,18-19,33-35H,8-9,12-15,31-32H2,1-5H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization