Molecule

ID:67149

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
InChIKey
MTNZLOXGKDQNKA-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)[N+](=O)[O-])Br
Isomeric Smiles
c1(cc(c(cc1)Br)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
7.4448657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3735523
LogD (pH = 7.4)
2.1022453
Log P
2.3784173
Molar Refractivity
41.9822
Polarizability
15.915053
Polar Surface Area
63.37
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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