Molecule
ID:113064
General Information
Molecular Formula
C₁₂H₁₃BrO₄
Molecular Mass
301.13322
Exact Mass
299.9997209
Charge
0
InChI
InChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKey
NJVLRKTULNWMSQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)Br)C(=O)OCC
Isomeric Smiles
c1(c(cc(C(=O)OCC)cc1)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4625683
LogD (pH = 7.4)
3.4625683
Log P
3.4625683
Molar Refractivity
67.2286
Polarizability
25.774166
Polar Surface Area
52.6
Rotatable Bonds
6
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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