Molecule

ID:19113

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H
InChIKey
VEJSIOPQKQXJAT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1O)Br
Isomeric Smiles
c1ccc(c(c1[N+](=O)[O-])O)Br
Calculated Properties
JChem
Acid pKa
5.354111
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0044944
LogD (pH = 7.4)
0.65754735
Log P
2.3784173
Molar Refractivity
41.9822
Polarizability
15.918012
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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