Molecule

ID:95429

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₂F₃N₂O₄
Molecular Mass
387.1386496
Exact Mass
386.00479686
Charge
0
InChI
InChI=1S/C13H11ClF3N2.ClHO4/c14-10-5-9(13(15,16)17)7-19-11-4-2-1-3-8(11)6-18-12(10)19;2-1(3,4)5/h5-7H,1-4H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
SZDJUCGUKDRIIV-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.Clc1cc(c[n+]2c1ncc1c2CCCC1)C(F)(F)F
Isomeric Smiles
[n+]12c(ncc3c1CCCC3)c(cc(c2)C(F)(F)F)Cl.[Cl](=O)(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
17.443235
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
0.68802595
LogD (pH = 7.4)
0.68802595
Log P
0.68802595
Molar Refractivity
68.3658
Polarizability
24.514637
Polar Surface Area
16.99
Rotatable Bonds
1
Lipinski's Rule of Five
false
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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