Molecule

ID:92912

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(9)6(4)8(10)11/h1-3,9H
InChIKey
AUORDBJGOHYGKR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)cccc1Br
Isomeric Smiles
Oc1c(c(ccc1)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.8322673
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2144554
LogD (pH = 7.4)
0.93266803
Log P
2.3784173
Molar Refractivity
42.9864
Polarizability
15.917728
Polar Surface Area
66.05
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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