Molecule

ID:22490

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃NOS
Molecular Mass
197.1781496
Exact Mass
197.01221948
Charge
0
InChI
InChI=1S/C6H6F3NOS/c1-3-10-5(6(7,8)9)4(2-11)12-3/h11H,2H2,1H3
InChIKey
UUAQJWNNEXFILD-UHFFFAOYSA-N
Canonic Smiles
OCc1sc(nc1C(F)(F)F)C
Isomeric Smiles
s1c(nc(c1CO)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
13.743709
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3838885
LogD (pH = 7.4)
1.3838916
Log P
1.3838918
Molar Refractivity
37.9088
Polarizability
13.8817
Polar Surface Area
33.12
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
No Data Available
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Molecule Details
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References
Bioactivity
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