Molecule

ID:52937

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,2-3,8H2,1H3
InChIKey
VMHPVAWXMHRICK-UHFFFAOYSA-N
Canonic Smiles
BrCCCc1ccc(cc1)C(=O)OC
Isomeric Smiles
c1c(ccc(c1)CCCBr)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.48269
LogD (pH = 7.4)
3.48269
Log P
3.48269
Molar Refractivity
60.2897
Polarizability
22.895315
Polar Surface Area
26.3
Rotatable Bonds
5
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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