Molecule

ID:9332

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NS
Molecular Mass
217.2108496
Exact Mass
217.01730486
Charge
0
InChI
InChI=1S/C9H6F3NS/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
InChIKey
IVQSJULZJSTFJM-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1SC(F)(F)F
Isomeric Smiles
c1ccc(c(c1)CC#N)SC(F)(F)F
Calculated Properties
JChem
Acid pKa
12.131211
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.637669
LogD (pH = 7.4)
3.6376612
Log P
3.637669
Molar Refractivity
49.3304
Polarizability
18.072489
Polar Surface Area
23.79
Rotatable Bonds
3
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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