Molecule

ID:86086

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClNO₃
Molecular Mass
261.66052
Exact Mass
261.0192708
Charge
0
InChI
InChI=1S/C13H8ClNO3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(8-4-10)15(17)18/h1-8H
InChIKey
CLFRUWPJQKSRRT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
O=C(c1ccc(cc1)Cl)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9766278
LogD (pH = 7.4)
3.9766278
Log P
3.9766278
Molar Refractivity
68.763
Polarizability
25.731073
Polar Surface Area
62.89
Rotatable Bonds
3
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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