Molecule

ID:70998

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₄
Molecular Mass
274.06812
Exact Mass
272.96366974
Charge
0
InChI
InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
InChIKey
UPBDNPCJIJAMPI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1C)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(c(cc(c1)Br)[N+](=O)[O-])C)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.198881
LogD (pH = 7.4)
3.198881
Log P
3.198881
Molar Refractivity
57.0678
Polarizability
21.460428
Polar Surface Area
69.44
Rotatable Bonds
3
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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