Molecule

ID:23885

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,1H3
InChIKey
OSYUAHGEDKTDOX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(cc1C)Br
Isomeric Smiles
c1(cnc(cc1C)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1832535
LogD (pH = 7.4)
2.1832535
Log P
2.1832535
Molar Refractivity
43.7278
Polarizability
16.186771
Polar Surface Area
56.03
Rotatable Bonds
1
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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