Molecule

ID:64465

General Information
Structure
Molecular Formula
C₆H₉BrO₂
Molecular Mass
193.03846
Exact Mass
191.97859153
Charge
0
InChI
InChI=1S/C6H9BrO2/c1-4(2)5(7)6(8)9-3/h1-3H3
InChIKey
GRFXWQHNWFFNKW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=C(C)C)Br
Isomeric Smiles
C(=O)(C(=C(C)C)Br)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0958312
LogD (pH = 7.4)
2.0958312
Log P
2.0958312
Molar Refractivity
39.6253
Polarizability
15.18378
Polar Surface Area
26.3
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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