Molecule

ID:86835

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-3-14-10(13)11(2,12)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKey
OXUBOOPFXQOMBI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccccc1)(Br)C
Isomeric Smiles
O=C(C(c1ccccc1)(Br)C)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3713906
LogD (pH = 7.4)
3.3713906
Log P
3.3713906
Molar Refractivity
58.9693
Polarizability
23.000849
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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