Molecule

ID:54113

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₄
Molecular Mass
276.084
Exact Mass
274.97931981
Charge
0
InChI
InChI=1S/C9H10BrNO4/c1-3-14-9(13)8-7(6(12)4-10)5(2)15-11-8/h3-4H2,1-2H3
InChIKey
BCQBVLQEMIRZAZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1C(=O)CBr)C
Isomeric Smiles
c1(C(=O)OCC)c(C(=O)CBr)c(on1)C
Calculated Properties
JChem
Acid pKa
13.510548
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3639743
LogD (pH = 7.4)
1.3639741
Log P
1.3639743
Molar Refractivity
57.1911
Polarizability
21.184774
Polar Surface Area
69.4
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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