Molecule

ID:9193

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NOS
Molecular Mass
219.1836696
Exact Mass
218.99656941
Charge
0
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
InChIKey
JKSZUQPHKOPVHF-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)N=C=S)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.426181
LogD (pH = 7.4)
4.4261827
Log P
4.4261827
Molar Refractivity
46.1912
Polarizability
17.887241
Polar Surface Area
21.59
Rotatable Bonds
3
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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