Molecule

ID:87691

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrO₂
Molecular Mass
251.07608
Exact Mass
249.96294146
Charge
0
InChI
InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)
InChIKey
DMEZDDHJCUHENA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1c(Br)ccc2
Isomeric Smiles
OC(=O)c1cccc2c1c(ccc2)Br
Calculated Properties
JChem
Acid pKa
3.4974825
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3949633
LogD (pH = 7.4)
0.0129223745
Log P
3.389058
Molar Refractivity
57.3872
Polarizability
22.88223
Polar Surface Area
37.3
Rotatable Bonds
1
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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