Molecule

ID:16233

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
InChIKey
DCIPFSYBGTWYCR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)Br)O
Isomeric Smiles
c1c(cc(c(c1)O)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.731367
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1799686
LogD (pH = 7.4)
0.8435405
Log P
2.3784173
Molar Refractivity
41.9822
Polarizability
15.914976
Polar Surface Area
63.37
Rotatable Bonds
1
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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