Molecule

ID:84028

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,1-2H3
InChIKey
QTCRCHHNKWSPHB-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1ccccc1Br)C
Isomeric Smiles
O(C(=O)c1ccccc1Br)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5188584
LogD (pH = 7.4)
3.5188584
Log P
3.5188584
Molar Refractivity
54.8735
Polarizability
21.2456
Polar Surface Area
26.3
Rotatable Bonds
3
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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