Molecule

ID:65916

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrO₅
Molecular Mass
269.08982
Exact Mass
267.99463552
Charge
0
InChI
InChI=1S/C8H13BrO5/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,10H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKey
XVMUUAOSLJEHMN-RITPCOANSA-N
Canonic Smiles
CCOC(=O)[C@@H]([C@@H](C(=O)OCC)O)Br
Isomeric Smiles
C(=O)([C@@H]([C@@H](C(=O)OCC)O)Br)OCC
Calculated Properties
JChem
Acid pKa
11.492196
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.71669084
LogD (pH = 7.4)
0.71665615
Log P
0.71669126
Molar Refractivity
51.2833
Polarizability
20.728006
Polar Surface Area
72.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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