Molecule
ID:119709
General Information
Molecular Formula
C₂₀H₁₈O₈
Molecular Mass
386.35212
Exact Mass
386.10016754
Charge
0
InChI
InChI=1S/C20H18O8/c1-24-16-7-11(8-17(25-2)20(16)26-3)6-15-19(23)13-5-4-12(9-14(13)28-15)27-10-18(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b15-6-
InChIKey
BLCUCBSJNHGPDF-UUASQNMZSA-N
Canonic Smiles
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)O)cc(c1OC)OC
Isomeric Smiles
C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
Calculated Properties
JChem
Acid pKa
2.8549485
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-0.5431939
LogD (pH = 7.4)
-1.4399086
Log P
2.0495725
Molar Refractivity
98.9837
Polarizability
37.791035
Polar Surface Area
100.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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