Molecule
ID:90997
General Information
Molecular Formula
C₇H₅BrO₄
Molecular Mass
233.0162
Exact Mass
231.93712064
Charge
0
InChI
InChI=1S/C7H5BrO4/c1-11-6(9)4-2-5(8)7(10)12-3-4/h2-3H,1H3
InChIKey
CGWCMWNFFICVFC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1coc(=O)c(c1)Br
Isomeric Smiles
o1cc(cc(c1=O)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3857974
LogD (pH = 7.4)
1.3857974
Log P
1.3857974
Molar Refractivity
44.4731
Polarizability
17.037426
Polar Surface Area
52.6
Rotatable Bonds
2
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
No Data Available
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Related Proteins
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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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