Molecule

ID:112916

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO₂
Molecular Mass
231.08644
Exact Mass
229.99424159
Charge
0
InChI
InChI=1S/C9H11BrO2/c1-6-3-8(10)7(5-11)4-9(6)12-2/h3-4,11H,5H2,1-2H3
InChIKey
ROMVGEWQOADZHE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CO)c(cc1C)Br
Isomeric Smiles
c1(c(cc(c(c1)OC)C)Br)CO
Calculated Properties
JChem
Acid pKa
14.775187
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
19.899132
Polar Surface Area
29.46
Rotatable Bonds
2
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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