Molecule

ID:71268

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h3-4,11H,1-2,5H2
InChIKey
FUUZXKAWKKIDRQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Br)c2c(c1)CCO2
Isomeric Smiles
c12c(cc(cc1CCO2)CO)Br
Calculated Properties
JChem
Acid pKa
14.955639
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8568659
LogD (pH = 7.4)
1.8568659
Log P
1.8568659
Molar Refractivity
50.2695
Polarizability
19.207226
Polar Surface Area
29.46
Rotatable Bonds
1
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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