Molecule

ID:8840

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃NS
Molecular Mass
179.1628696
Exact Mass
179.00165479
Charge
0
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
InChIKey
YFSCXLSUZZXNHW-UHFFFAOYSA-N
Canonic Smiles
Sc1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(cnc(cc1)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.5297446
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2834716
LogD (pH = 7.4)
1.5024023
Log P
2.3210866
Molar Refractivity
38.1981
Polarizability
13.734337
Polar Surface Area
12.89
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
References
Bioactivity
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