Molecule

ID:101781

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO₂
Molecular Mass
227.05468
Exact Mass
225.96294146
Charge
0
InChI
InChI=1S/C9H7BrO2/c10-8-3-6-1-2-12-9(6)7(4-8)5-11/h3-5H,1-2H2
InChIKey
LQCBHNHULMHKFB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cc2c1OCC2
Isomeric Smiles
c1(c2c(cc(c1)Br)CCO2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.336718
LogD (pH = 7.4)
2.336718
Log P
2.336718
Molar Refractivity
50.0376
Polarizability
18.659645
Polar Surface Area
26.3
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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