Molecule

ID:54989

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO₂
Molecular Mass
255.10784
Exact Mass
253.99424159
Charge
0
InChI
InChI=1S/C11H11BrO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7+
InChIKey
GIVCLXFKVGOEAT-JXMROGBWSA-N
Canonic Smiles
BrC/C(=C\c1ccccc1)/C(=O)OC
Isomeric Smiles
C(=O)(/C(=C/c1ccccc1)/CBr)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.17018
LogD (pH = 7.4)
3.17018
Log P
3.17018
Molar Refractivity
59.9953
Polarizability
22.810965
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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