Molecule
ID:52940
General Information
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6-7H2,1H3
InChIKey
HNNUQHJWFIPTLJ-UHFFFAOYSA-N
Canonic Smiles
BrCCc1ccc(cc1)C(=O)OC
Isomeric Smiles
c1c(ccc(c1)CCBr)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0381212
LogD (pH = 7.4)
3.0381212
Log P
3.0381212
Molar Refractivity
55.6887
Polarizability
21.079483
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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