Molecule

ID:121594

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NS
Molecular Mass
203.1842696
Exact Mass
203.00165479
Charge
0
InChI
InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey
DQEVDFQAYLIBRD-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
C(c1ccc(N=C=S)cc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8729181
LogD (pH = 7.4)
3.8729196
Log P
3.8729196
Molar Refractivity
49.0946
Polarizability
17.10908
Polar Surface Area
12.36
Rotatable Bonds
2
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
References
Bioactivity
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