Molecule

ID:28201

General Information
Structure
Molecular Formula
C₁₁H₇BrO₂
Molecular Mass
251.07608
Exact Mass
249.96294146
Charge
0
InChI
InChI=1S/C11H7BrO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H
InChIKey
QRTAOOSYSVHQGT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1ccc(cc1)Br
Isomeric Smiles
c1(oc(cc1)C=O)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.081974
LogD (pH = 7.4)
3.081974
Log P
3.081974
Molar Refractivity
57.6694
Polarizability
22.772419
Polar Surface Area
30.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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