Molecule

ID:101978

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NOS
Molecular Mass
271.2582296
Exact Mass
271.02786954
Charge
0
InChI
InChI=1S/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3
InChIKey
DOKBWWZTDKYSBF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(csc1c1ccc(C(F)(F)F)cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
14.478243
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.47815
LogD (pH = 7.4)
3.4781551
Log P
3.4781551
Molar Refractivity
72.3725
Polarizability
23.274338
Polar Surface Area
29.96
Rotatable Bonds
3
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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