Molecule

ID:113059

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrO₃
Molecular Mass
269.09136
Exact Mass
267.97350615
Charge
0
InChI
InChI=1S/C11H9BrO3/c1-15-11(14)10(13)7-6-8-4-2-3-5-9(8)12/h2-7H,1H3/b7-6+
InChIKey
MHVHIECZNOYHON-VOTSOKGWSA-N
Canonic Smiles
COC(=O)C(=O)/C=C/c1ccccc1Br
Isomeric Smiles
C(=C\c1c(Br)cccc1)/C(=O)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.573286
LogD (pH = 7.4)
3.573286
Log P
3.573286
Molar Refractivity
60.7978
Polarizability
23.061033
Polar Surface Area
43.37
Rotatable Bonds
4
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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