Molecule

ID:93022

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁BrO₄
Molecular Mass
239.06384
Exact Mass
237.98407083
Charge
0
InChI
InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey
FNJVDWXUKLTFFL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)Br
Isomeric Smiles
O=C(C(C(=O)OCC)Br)OCC
Calculated Properties
JChem
Acid pKa
9.997968
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4992017
LogD (pH = 7.4)
1.4981217
Log P
1.4992154
Molar Refractivity
45.3959
Polarizability
18.216722
Polar Surface Area
52.6
Rotatable Bonds
6
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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