Molecule

ID:42255

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrO₄
Molecular Mass
285.09076
Exact Mass
283.96842077
Charge
0
InChI
InChI=1S/C11H9BrO4/c1-16-11(15)10(14)8(12)9(13)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey
ZLWZFMIPUOKDJU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)C(C(=O)c1ccccc1)Br
Isomeric Smiles
C(=O)(C(C(=O)c1ccccc1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.427994
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9114056
LogD (pH = 7.4)
2.62958
Log P
2.9164975
Molar Refractivity
60.2927
Polarizability
23.32371
Polar Surface Area
60.44
Rotatable Bonds
5
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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