Molecule

ID:65427

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO₂
Molecular Mass
231.08644
Exact Mass
229.99424159
Charge
0
InChI
InChI=1S/C9H11BrO2/c1-6-7(5-11)8(10)3-4-9(6)12-2/h3-4,11H,5H2,1-2H3
InChIKey
OHRSMCHEHNKULS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1C)CO)Br
Isomeric Smiles
c1(c(c(ccc1Br)OC)C)CO
Calculated Properties
JChem
Acid pKa
14.751243
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3303988
LogD (pH = 7.4)
2.3303988
Log P
2.3303988
Molar Refractivity
52.0011
Polarizability
19.899443
Polar Surface Area
29.46
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
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Molecule Details
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References
Bioactivity
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