Molecule

ID:92283

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrO₉
Molecular Mass
411.19926
Exact Mass
410.02124419
Charge
0
InChI
InChI=1S/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12-,13+,14-/m1/s1
InChIKey
CYAYKKUWALRRPA-XGFWRYKXSA-N
Canonic Smiles
CC(=O)OC[C@H]1O[C@@H](Br)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
O1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1Br)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.3887714
LogD (pH = 7.4)
-0.3887714
Log P
-0.3887714
Molar Refractivity
78.8836
Polarizability
32.837383
Polar Surface Area
114.43
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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