Molecule
ID:96594
General Information
Molecular Formula
C₁₃H₆Cl₂F₂N₂O₃
Molecular Mass
347.1011464
Exact Mass
345.97235386
Charge
0
InChI
InChI=1S/C13H6Cl2F2N2O3/c14-6-3-7(15)5-8(4-6)18-13(20)11-9(16)1-2-10(12(11)17)19(21)22/h1-5H,(H,18,20)
InChIKey
QSOTVEYENNHNQD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)Cl)NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1cc(cc(c1)Cl)Cl)F)[O-]
Calculated Properties
JChem
Acid pKa
8.844996
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4984217
LogD (pH = 7.4)
4.4840693
Log P
4.498608
Molar Refractivity
78.9586
Polarizability
28.283485
Polar Surface Area
74.92
Rotatable Bonds
3
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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