Molecule

ID:96589

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆F₄N₂O₃
Molecular Mass
314.1919528
Exact Mass
314.03145494
Charge
0
InChI
InChI=1S/C13H6F4N2O3/c14-6-1-2-7(15)9(5-6)18-13(20)11-8(16)3-4-10(12(11)17)19(21)22/h1-5H,(H,18,20)
InChIKey
AVOHHYLBZWZXDT-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-])F
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1c(ccc(c1)F)F)F)[O-]
Calculated Properties
JChem
Acid pKa
7.0921865
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5655081
LogD (pH = 7.4)
3.1361406
Log P
3.5759225
Molar Refractivity
69.7818
Polarizability
24.046934
Polar Surface Area
74.92
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
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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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