Molecule

ID:8026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NOS₂
Molecular Mass
317.3498096
Exact Mass
317.01559061
Charge
0
InChI
InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChIKey
AWHHDJOLSFGHQP-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(SC)SC)C(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cccc(c1)C(=O)C(=C(SC)SC)C#N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4656096
LogD (pH = 7.4)
4.4656096
Log P
4.4656096
Molar Refractivity
86.948
Polarizability
28.29185
Polar Surface Area
40.86
Rotatable Bonds
5
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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