Molecule

ID:84177

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c1-14-8-4-2-7(3-5-8)6-9(10)11(12)13/h2-6H,1H3
InChIKey
RHJJQBOVUSXYQJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C(/[N+](=O)[O-])\Cl
Isomeric Smiles
[N+](=O)(/C(=C/c1ccc(cc1)OC)/Cl)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7810879
LogD (pH = 7.4)
2.7810879
Log P
2.7810879
Molar Refractivity
52.7468
Polarizability
20.176939
Polar Surface Area
55.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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