Molecule

ID:108332

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrO₄
Molecular Mass
253.09042
Exact Mass
251.9997209
Charge
0
InChI
InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
InChIKey
CSLQAXTUGPUBCW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)(Br)C
Isomeric Smiles
CCOC(=O)C(C)(Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9319813
LogD (pH = 7.4)
1.9319813
Log P
1.9319813
Molar Refractivity
50.1092
Polarizability
20.003342
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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