Molecule
ID:95406
General Information
Molecular Formula
C₁₁H₇Cl₃F₃NO₄S
Molecular Mass
412.5967896
Exact Mass
410.91134641
Charge
0
InChI
InChI=1S/C11H7Cl3F3NO4S/c12-8(9(13)14)10(19)22-3-4-23(20,21)7-2-1-6(5-18-7)11(15,16)17/h1-2,5H,3-4H2
InChIKey
PIQNHJLZQDXKCY-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)OCCS(=O)(=O)c1ccc(cn1)C(F)(F)F)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1ncc(cc1)C(F)(F)F)CCOC(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
18.051416
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1043077
LogD (pH = 7.4)
3.1043077
Log P
3.1043077
Molar Refractivity
88.9777
Polarizability
30.682276
Polar Surface Area
73.33
Rotatable Bonds
7
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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