Molecule

ID:70281

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
InChIKey
PITHQPMZWKZGRZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)[N+](=O)[O-])Br
Isomeric Smiles
Nc1cc(c(cc1)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8530325
LogD (pH = 7.4)
1.8530564
Log P
1.8530567
Molar Refractivity
44.7017
Polarizability
16.375875
Polar Surface Area
69.16
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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