Molecule
ID:70283
General Information
Molecular Formula
C₉H₈BrNO₄
Molecular Mass
274.06812
Exact Mass
272.96366974
Charge
0
InChI
InChI=1S/C9H8BrNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChIKey
YCHNRCVNPZZVED-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)OCC)c(cc1)Br
Isomeric Smiles
C(=O)(c1c(ccc(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
21.527533
Polar Surface Area
69.44
Rotatable Bonds
4
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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