Molecule

ID:87600

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKey
AMVCFIFDMKEIRE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccccc1Br
Isomeric Smiles
Brc1c(cccc1)CC(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5256407
LogD (pH = 7.4)
2.5256407
Log P
2.5256407
Molar Refractivity
49.7575
Polarizability
19.454548
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
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Molecule Details
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References
Bioactivity
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