Molecule

ID:67604

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂
Molecular Mass
226.02686
Exact Mass
224.94254037
Charge
0
InChI
InChI=1S/C8H4BrNO2/c9-5-1-2-7-6(3-5)8(11)12-4-10-7/h1-4H
InChIKey
RJIZHRFAWBZRDN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)ocn2
Isomeric Smiles
n1coc(=O)c2c1ccc(c2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.222655
LogD (pH = 7.4)
2.222655
Log P
2.222655
Molar Refractivity
48.5724
Polarizability
17.683697
Polar Surface Area
38.66
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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