Molecule

ID:85279

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrO₂
Molecular Mass
277.11336
Exact Mass
275.97859153
Charge
0
InChI
InChI=1S/C13H9BrO2/c14-13-9-7-11(16-13)6-8-12(15)10-4-2-1-3-5-10/h1-9H
InChIKey
FKAVUSVUFAQHJR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(o1)/C=C/C(=O)c1ccccc1
Isomeric Smiles
o1c(ccc1/C=C/C(=O)c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
14.856259
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.41968
LogD (pH = 7.4)
3.41968
Log P
3.41968
Molar Refractivity
66.6727
Polarizability
25.028795
Polar Surface Area
30.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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