Molecule

ID:131685

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄O₉
Molecular Mass
420.40986
Exact Mass
420.14203235
Charge
0
InChI
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
GKAJCVFOJGXVIA-DXKBKAGUSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
COc1ccc(cc1O)/C=C/c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.96
LogD (pH = 5.5)
0.98
Log P
0.98
Rotatable Bonds
6
H Donor
6
H Acceptors
9
Lipinski's Rule of Five
false
Acid pKa
8.71
Polar Surface Area
149.07
Polarizability
43.17
Molar Refractivity
106.06
LOG S
-3.28
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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