Molecule

ID:97126

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NOS
Molecular Mass
221.1995496
Exact Mass
221.01221948
Charge
0
InChI
InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey
ILYWYSLTZOUSID-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)SC(F)(F)F
Isomeric Smiles
S(c1ccc(cc1)C(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.11408
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7926123
LogD (pH = 7.4)
2.7926123
Log P
2.7926123
Molar Refractivity
48.1219
Polarizability
17.508291
Polar Surface Area
43.09
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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