Molecule

ID:84694

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrO₂
Molecular Mass
179.01188
Exact Mass
177.96294146
Charge
0
InChI
InChI=1S/C5H7BrO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3
InChIKey
UJTJVQIYRQALIK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C=C/Br
Isomeric Smiles
Br/C=C/C(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7508881
LogD (pH = 7.4)
1.7508881
Log P
1.7508881
Molar Refractivity
34.4287
Polarizability
13.390072
Polar Surface Area
26.3
Rotatable Bonds
3
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
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References
Bioactivity
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