Molecule

ID:7252

General Information
Structure
Molecular Formula
C₈H₄F₃NOS
Molecular Mass
219.1836696
Exact Mass
218.99656941
Charge
0
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H
InChIKey
TUQUPXBKYCKHTB-UHFFFAOYSA-N
Canonic Smiles
FC(c1onc(c1)c1cccs1)(F)F
Isomeric Smiles
c1cc(sc1)c1cc(on1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9458644
LogD (pH = 7.4)
2.9458644
Log P
2.9458644
Molar Refractivity
45.0053
Polarizability
17.202507
Polar Surface Area
26.03
Rotatable Bonds
2
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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