Molecule

ID:61708

General Information
Structure
MolImage
Molecular Formula
C₅H₉BrO₂
Molecular Mass
181.02776
Exact Mass
179.97859153
Charge
0
InChI
InChI=1S/C5H9BrO2/c6-1-5(2-7)3-8-4-5/h7H,1-4H2
InChIKey
SESXZSLSTRITGO-UHFFFAOYSA-N
Canonic Smiles
OCC1(CBr)COC1
Isomeric Smiles
C(O)C1(COC1)CBr
Calculated Properties
JChem
Acid pKa
14.942215
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.03679582
LogD (pH = 7.4)
-0.036795836
Log P
-0.03679582
Molar Refractivity
34.2521
Polarizability
13.478091
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
No Data Available
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Molecule Details
References
Bioactivity
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