Molecule

ID:81896

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₂
Molecular Mass
228.04274
Exact Mass
226.95819044
Charge
0
InChI
InChI=1S/C8H6BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H
InChIKey
LSGVHLGCJIBLMB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)/C=C/[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(/C=C/c1ccc(cc1)Br)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8961005
LogD (pH = 7.4)
2.8961005
Log P
2.8961005
Molar Refractivity
49.6711
Polarizability
18.62785
Polar Surface Area
45.82
Rotatable Bonds
2
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
References
Bioactivity
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