Molecule

ID:68090

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5H,1-2H3
InChIKey
DDJSNWUTQDNGIZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)cccc1Br
Isomeric Smiles
C(=O)(c1c(cccc1C)Br)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2588968
LogD (pH = 7.4)
3.2588968
Log P
3.2588968
Molar Refractivity
50.7473
Polarizability
19.363873
Polar Surface Area
26.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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