Molecule
ID:96220
General Information
Molecular Formula
C₁₂H₁₀Cl₂F₃NO₃
Molecular Mass
344.1139096
Exact Mass
342.99898321
Charge
0
InChI
InChI=1S/C12H10Cl2F3NO3/c1-2-21-10(20)11(14,12(15,16)17)18-9(19)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H,18,19)
InChIKey
RRQBMZDUGIMAAU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(F)(F)F)(NC(=O)c1cccc(c1)Cl)Cl
Isomeric Smiles
N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
13.800393
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.955608
LogD (pH = 7.4)
3.9556077
Log P
3.955608
Molar Refractivity
70.7156
Polarizability
26.586374
Polar Surface Area
55.4
Rotatable Bonds
6
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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