Molecule

ID:68684

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)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
InChIKey
QKASDIPENBEWBU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1CBr
Isomeric Smiles
C(=O)(c1c(cccc1)CBr)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7494602
LogD (pH = 7.4)
2.7494602
Log P
2.7494602
Molar Refractivity
50.9337
Polarizability
19.338299
Polar Surface Area
26.3
Rotatable Bonds
3
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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