Molecule

ID:50805

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrO₄
Molecular Mass
208.9948
Exact Mass
207.93712064
Charge
0
InChI
InChI=1S/C5H5BrO4/c1-10-5(9)3(6)2-4(7)8/h2H,1H3,(H,7,8)/b3-2-
InChIKey
NRBFFTRYCBKNAT-IHWYPQMZSA-N
Canonic Smiles
COC(=O)/C(=C/C(=O)O)/Br
Isomeric Smiles
C(=C(\C(=O)OC)/Br)/C(=O)O
Calculated Properties
JChem
Acid pKa
1.8558286
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3901389
LogD (pH = 7.4)
-2.6333172
Log P
0.8919733
Molar Refractivity
36.9854
Polarizability
14.215979
Polar Surface Area
63.6
Rotatable Bonds
3
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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