Molecule

ID:98634

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂S
Molecular Mass
218.1989096
Exact Mass
218.01255383
Charge
0
InChI
InChI=1S/C8H5F3N2S/c9-8(10,11)14-7-3-1-2-6(13)5(7)4-12/h1-3H,13H2
InChIKey
VSESFVXQDYGDLQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1N)SC(F)(F)F
Isomeric Smiles
Nc1cccc(c1C#N)SC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.568996
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9691024
LogD (pH = 7.4)
2.9691417
Log P
2.9691422
Molar Refractivity
49.4655
Polarizability
17.591152
Polar Surface Area
49.81
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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