Molecule

ID:96086

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂S
Molecular Mass
218.1989096
Exact Mass
218.01255383
Charge
0
InChI
InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKey
SNXNHTJMLREHDW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(S)nc(cc1C(F)(F)F)C
Isomeric Smiles
n1c(cc(c(c1S)C#N)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
6.3278785
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2507832
LogD (pH = 7.4)
1.3602282
Log P
2.308553
Molar Refractivity
48.5112
Polarizability
17.335276
Polar Surface Area
36.68
Rotatable Bonds
1
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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