Molecule

ID:68768

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClNO₂
Molecular Mass
236.45052
Exact Mass
234.90356802
Charge
0
InChI
InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChIKey
JNIDAGAFFKAPRV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1Cl)Br
Isomeric Smiles
c1(c(c(ccc1)[N+](=O)[O-])Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2860272
LogD (pH = 7.4)
3.2860272
Log P
3.2860272
Molar Refractivity
44.8061
Polarizability
17.23457
Polar Surface Area
43.14
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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