Molecule

ID:93709

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃NS
Molecular Mass
179.1628696
Exact Mass
179.00165479
Charge
0
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
InChIKey
SFLBZVBGZANGDN-UHFFFAOYSA-N
Canonic Smiles
Sc1nccc(c1)C(F)(F)F
Isomeric Smiles
n1ccc(cc1S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.502864
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2815645
LogD (pH = 7.4)
1.4846468
Log P
2.3210866
Molar Refractivity
38.1981
Polarizability
13.733887
Polar Surface Area
12.89
Rotatable Bonds
1
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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