Molecule
ID:41818
General Information
Molecular Formula
C₁₁H₁₁BrO₃
Molecular Mass
271.10724
Exact Mass
269.98915621
Charge
0
InChI
InChI=1S/C11H11BrO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3
InChIKey
RVUDSNUPKXBRKT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1C(=O)CBr
Isomeric Smiles
c1(c(C(=O)CBr)cccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.716601
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6140172
LogD (pH = 7.4)
2.6140172
Log P
2.6140172
Molar Refractivity
60.9714
Polarizability
23.115751
Polar Surface Area
43.37
Rotatable Bonds
5
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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