Molecule
ID:44106
General Information
Molecular Formula
C₈H₅F₄NS
Molecular Mass
223.1906128
Exact Mass
223.00788305
Charge
0
InChI
InChI=1S/C8H5F4NS/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H2,13,14)
InChIKey
MSKNBFPBZIJNML-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)C(=S)N)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.69615
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.7343063
LogD (pH = 7.4)
2.7343256
Log P
2.734306
Molar Refractivity
49.3174
Polarizability
17.459978
Polar Surface Area
26.02
Rotatable Bonds
2
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
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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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