Molecule

ID:80382

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrO₂
Molecular Mass
221.09162
Exact Mass
220.00989166
Charge
0
InChI
InChI=1S/C8H13BrO2/c9-3-5-1-4-2-6(5)8(11)7(4)10/h4-8,10-11H,1-3H2
InChIKey
LNJABDSPIUJZBJ-UHFFFAOYSA-N
Canonic Smiles
BrCC1CC2CC1C(C2O)O
Isomeric Smiles
OC1C2CC(C1O)CC2CBr
Calculated Properties
JChem
Acid pKa
13.64938
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.49582228
LogD (pH = 7.4)
0.495822
Log P
0.49582228
Molar Refractivity
45.6118
Polarizability
18.099842
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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