Molecule

ID:79382

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₃
Molecular Mass
264.66446
Exact Mass
264.03016984
Charge
0
InChI
InChI=1S/C12H9ClN2O3/c13-9-8-5-1-3-7-4-2-6-14(10(7)8)12(16)11(9)15(17)18/h1,3,5H,2,4,6H2
InChIKey
XYMWRJGCVUPHAG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)c2cccc3c2n(c1=O)CCC3
Isomeric Smiles
n12c(=O)c(c(c3cccc(c13)CCC2)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8607169
LogD (pH = 7.4)
1.8607169
Log P
1.8607169
Molar Refractivity
67.3156
Polarizability
24.772577
Polar Surface Area
66.13
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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