Molecule

ID:81304

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrO₃
Molecular Mass
237.09102
Exact Mass
236.00480628
Charge
0
InChI
InChI=1S/C8H13BrO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3
InChIKey
FYYMWILFRUUBCX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C=C(/OCC)\CBr
Isomeric Smiles
O=C(/C=C(/OCC)\CBr)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.713722
LogD (pH = 7.4)
1.713722
Log P
1.713722
Molar Refractivity
51.6839
Polarizability
19.540844
Polar Surface Area
35.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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References
Bioactivity
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