Molecule

ID:115525

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂OS
Molecular Mass
196.1503296
Exact Mass
195.99181839
Charge
0
InChI
InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKey
YZAOETRYQWFEOY-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc(S)[nH]c(=O)c1)(F)F
Isomeric Smiles
c1(nc([nH]c(=O)c1)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.973687
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1627622
LogD (pH = 7.4)
0.30128905
Log P
1.2781885
Molar Refractivity
39.1386
Polarizability
13.689726
Polar Surface Area
41.46
Rotatable Bonds
1
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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