Molecule

ID:89067

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
QAUASTLEZAPQTB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1)Br
Isomeric Smiles
O=C(c1cc(ccc1)Br)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1022835
LogD (pH = 7.4)
3.1022835
Log P
3.1022835
Molar Refractivity
50.4547
Polarizability
19.429956
Polar Surface Area
26.3
Rotatable Bonds
3
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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