Molecule

ID:93055

General Information
Structure
Molecular Formula
C₉H₆F₃NS
Molecular Mass
217.2108496
Exact Mass
217.01730486
Charge
0
InChI
InChI=1S/C9H6F3NS/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey
HZIDFDPCOAUCGK-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)SC(F)(F)F
Isomeric Smiles
S(c1ccc(cc1)CC#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.889958
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.637669
LogD (pH = 7.4)
3.637669
Log P
3.637669
Molar Refractivity
49.3304
Polarizability
18.071339
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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