Molecule
ID:21570
General Information
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
InChIKey
CGPPWNTVTNCHDO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)Br)N
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)N)Br)[O-]
Calculated Properties
JChem
Acid pKa
17.632742
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8530533
LogD (pH = 7.4)
1.8530567
Log P
1.8530567
Molar Refractivity
44.7017
Polarizability
16.373241
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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