Molecule

ID:70530

General Information
Structure
Molecular Formula
C₉H₈BrNO₄
Molecular Mass
274.06812
Exact Mass
272.96366974
Charge
0
InChI
InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2H2,1H3
InChIKey
PUBVWGDKFHIPRR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(cc(c1)[N+](=O)[O-])Br)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0422676
LogD (pH = 7.4)
3.0422676
Log P
3.0422676
Molar Refractivity
56.7752
Polarizability
21.525135
Polar Surface Area
69.44
Rotatable Bonds
4
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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