Molecule

ID:100003

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClF₃N₂OS
Molecular Mass
334.7445096
Exact Mass
334.01544629
Charge
0
InChI
InChI=1S/C13H10ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKey
VQFJCAGUPWZIKZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(SCc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(c(n1C)SCc1ccc(cc1)Cl)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.319555
LogD (pH = 7.4)
4.319555
Log P
4.319555
Molar Refractivity
88.6259
Polarizability
28.39483
Polar Surface Area
34.89
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
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Molecule Details
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References
Bioactivity
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