Molecule

ID:22096

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃O₃S
Molecular Mass
314.2796696
Exact Mass
314.02244981
Charge
0
InChI
InChI=1S/C14H9F3O3S/c15-14(16,17)11-6-7-13(10(8-11)9-18)21(19,20)12-4-2-1-3-5-12/h1-9H
InChIKey
CZJZGHSIAGQDOQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1S(=O)(=O)c1ccccc1)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)C=O)S(=O)(=O)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5184312
LogD (pH = 7.4)
3.5184312
Log P
3.5184312
Molar Refractivity
72.1479
Polarizability
27.42411
Polar Surface Area
51.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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