Molecule
ID:26095
General Information
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-7H,3-4H2,1-2H3
InChIKey
VUYKUJPMDHPGFA-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)c(cc1OCC)Br
Isomeric Smiles
c1(c(cc(c(c1)OCC)OCC)Br)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8527741
LogD (pH = 7.4)
2.8527741
Log P
2.8527741
Molar Refractivity
62.6884
Polarizability
23.800278
Polar Surface Area
35.53
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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