Molecule

ID:125967

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂O₉
Molecular Mass
406.38328
Exact Mass
406.12638228
Charge
0
InChI
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/t16-,17-,18+,19-,20-/m1/s1
InChIKey
PERPNFLGJXUDDW-OUUBHVDSSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O(c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
8.992321
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
0.8306186
LogD (pH = 7.4)
0.8197956
Log P
0.8307575
Molar Refractivity
101.5808
Polarizability
39.613808
Polar Surface Area
160.07
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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