Molecule
ID:95295
General Information
Molecular Formula
C₈H₆ClFN₂O₃
Molecular Mass
232.5962432
Exact Mass
232.00509796
Charge
0
InChI
InChI=1S/C8H6ClFN2O3/c1-4(13)11-8-5(10)2-3-6(7(8)9)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey
WFHKGFKXWQBKQF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(F)ccc(c1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1Cl)NC(=O)C)F)[O-]
Calculated Properties
JChem
Acid pKa
11.030521
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8976858
LogD (pH = 7.4)
1.8975904
Log P
1.897687
Molar Refractivity
53.2669
Polarizability
18.966276
Polar Surface Area
74.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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