Molecule

ID:43508

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO₃
Molecular Mass
271.10724
Exact Mass
269.98915621
Charge
0
InChI
InChI=1S/C11H11BrO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
LYOCLQBWSNCBBN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)c1ccccc1)Br
Isomeric Smiles
C(C(=O)c1ccccc1)(C(=O)OCC)Br
Calculated Properties
JChem
Acid pKa
8.904485
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7505815
LogD (pH = 7.4)
2.7373798
Log P
2.7507524
Molar Refractivity
59.6953
Polarizability
23.146847
Polar Surface Area
43.37
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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