Molecule

ID:132281

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄O₈
Molecular Mass
404.41046
Exact Mass
404.14711773
Charge
0
InChI
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+
InChIKey
MFMQRDLLSRLUJY-NSCUHMNNSA-N
Canonic Smiles
OCC1OC(Oc2cc(/C=C/c3ccc(cc3)OC)cc(c2)O)C(C(C1O)O)O
Isomeric Smiles
COc1ccc(cc1)/C=C/c1cc(cc(c1)OC1C(C(C(C(O1)CO)O)O)O)O
Calculated Properties
JChem
Acid pKa
9.326365
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
1.2801524
LogD (pH = 7.4)
1.2751337
Log P
1.2802168
Molar Refractivity
104.0822
Polarizability
40.86119
Polar Surface Area
128.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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