Molecule

ID:89694

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₄
Molecular Mass
260.04154
Exact Mass
258.94801968
Charge
0
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
InChIKey
DDJCZBFPZLYREP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
Isomeric Smiles
Brc1cc(cc(c1)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6854596
LogD (pH = 7.4)
2.6854596
Log P
2.6854596
Molar Refractivity
53.0308
Polarizability
19.736206
Polar Surface Area
72.12
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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