Molecule

ID:71037

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO₂
Molecular Mass
255.10784
Exact Mass
253.99424159
Charge
0
InChI
InChI=1S/C11H11BrO2/c1-14-9-6-5-7-3-2-4-8(13)10(7)11(9)12/h5-6H,2-4H2,1H3
InChIKey
LKQNUNKQQFTEDQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1Br)C(=O)CCC2
Isomeric Smiles
c12c(c(ccc2CCCC1=O)OC)Br
Calculated Properties
JChem
Acid pKa
16.14439
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.892206
LogD (pH = 7.4)
2.892206
Log P
2.892206
Molar Refractivity
58.4127
Polarizability
22.357615
Polar Surface Area
26.3
Rotatable Bonds
1
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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