Molecule

ID:70525

General Information
Structure
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Molecular Formula
C₅H₁₁BrO
Molecular Mass
167.04424
Exact Mass
165.99932697
Charge
0
InChI
InChI=1S/C5H11BrO/c6-4-2-1-3-5-7/h7H,1-5H2
InChIKey
WJVQJXVMLRGNGA-UHFFFAOYSA-N
Canonic Smiles
OCCCCCBr
Isomeric Smiles
C(CCCCBr)O
Calculated Properties
JChem
Acid pKa
16.843925
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3532991
LogD (pH = 7.4)
1.3532991
Log P
1.3532991
Molar Refractivity
34.6991
Polarizability
13.363364
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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