Molecule

ID:44753

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrO₃
Molecular Mass
269.09136
Exact Mass
267.97350615
Charge
0
InChI
InChI=1S/C11H9BrO3/c1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2/h1,4-5,7H,6H2,2H3
InChIKey
HJPRARUAILLJJE-UHFFFAOYSA-N
Canonic Smiles
C#CCOc1ccc(cc1C(=O)OC)Br
Isomeric Smiles
c1(C(=O)OC)c(ccc(c1)Br)OCC#C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8158872
LogD (pH = 7.4)
2.8158872
Log P
2.8158872
Molar Refractivity
59.7495
Polarizability
22.738674
Polar Surface Area
35.53
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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