Molecule

ID:58828

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂O₃
Molecular Mass
231.00362
Exact Mass
229.93270397
Charge
0
InChI
InChI=1S/C6H3BrN2O3/c7-4-1-2-5(8-10)6(3-4)9(11)12/h1-3H
InChIKey
BVLKGTGAXPBHBM-UHFFFAOYSA-N
Canonic Smiles
O=Nc1ccc(cc1[N+](=O)[O-])Br
Isomeric Smiles
[N+](=O)(c1c(N=O)ccc(c1)Br)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7596908
LogD (pH = 7.4)
2.7596908
Log P
2.7596908
Molar Refractivity
46.5789
Polarizability
16.41131
Polar Surface Area
75.25
Rotatable Bonds
2
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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