Molecule
ID:51151
General Information
Molecular Formula
C₆H₇BrO₄
Molecular Mass
223.02138
Exact Mass
221.9527707
Charge
0
InChI
InChI=1S/C6H7BrO4/c1-6(2)10-4(8)3(7)5(9)11-6/h3H,1-2H3
InChIKey
VOYYXPWHYIYFMR-UHFFFAOYSA-N
Canonic Smiles
BrC1C(=O)OC(OC1=O)(C)C
Isomeric Smiles
C1(=O)C(C(=O)OC(O1)(C)C)Br
Calculated Properties
JChem
Acid pKa
8.269251
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2010336
LogD (pH = 7.4)
1.146775
Log P
1.2017711
Molar Refractivity
38.6033
Polarizability
15.773805
Polar Surface Area
52.6
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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