Molecule

ID:69444

General Information
Structure
MolImage
Molecular Formula
C₅H₉BrO₂
Molecular Mass
181.02776
Exact Mass
179.97859153
Charge
0
InChI
InChI=1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
InChIKey
ARFLASKVLJTEJD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Br)C
Isomeric Smiles
C(=O)(C(C)Br)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5709596
LogD (pH = 7.4)
1.5709596
Log P
1.5709596
Molar Refractivity
34.392
Polarizability
13.6392975
Polar Surface Area
26.3
Rotatable Bonds
3
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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