Molecule

ID:93166

General Information
Structure
Molecular Formula
C₇H₅ClF₃NS
Molecular Mass
227.6345096
Exact Mass
226.97833251
Charge
0
InChI
InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
BLOPJEJSRKMVSU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)SC(F)(F)F
Isomeric Smiles
Nc1cc(c(cc1)SC(F)(F)F)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7163243
LogD (pH = 7.4)
3.717081
Log P
3.7170908
Molar Refractivity
48.5487
Polarizability
17.718632
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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