Molecule

ID:134196

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrO₉
Molecular Mass
397.17268
Exact Mass
396.00559412
Charge
0
InChI
InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
InChIKey
GWTNLHGTLIBHHZ-SVNGYHJRSA-N
Canonic Smiles
COC(=O)[C@H]1O[C@H](Br)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)Br)C(=O)OC)OC(=O)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.38527408
LogD (pH = 7.4)
-0.38527408
Log P
-0.38527408
Molar Refractivity
74.3686
Polarizability
31.050533
Polar Surface Area
114.43
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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