Molecule

ID:101893

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)4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
InChIKey
HHZOBJBWXJSCSN-UHFFFAOYSA-N
Canonic Smiles
Sc1[nH]c2c(n1)cc(cc2)C(F)(F)F
Isomeric Smiles
n1c([nH]c2c1cc(C(F)(F)F)cc2)S
Calculated Properties
JChem
Acid pKa
7.0941315
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.8744638
LogD (pH = 7.4)
2.4653428
Log P
2.9148097
Molar Refractivity
48.4253
Polarizability
18.77475
Polar Surface Area
28.68
Rotatable Bonds
1
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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