Molecule

ID:44306

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₄NO₂S
Molecular Mass
319.2746728
Exact Mass
319.02901241
Charge
0
InChI
InChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)7-3-4-8(9(14)5-7)13(15,16)17/h3-6H,2H2,1H3
InChIKey
ZQVSUJZWSFVFOY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1cc(c(cc1c1scc(n1)C(=O)OCC)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2234936
LogD (pH = 7.4)
4.2234945
Log P
4.2234945
Molar Refractivity
78.96
Polarizability
25.705349
Polar Surface Area
39.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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