Molecule

ID:39728

General Information
Structure
Molecular Formula
C₆H₃ClF₃NS
Molecular Mass
213.6079296
Exact Mass
212.96268244
Charge
0
InChI
InChI=1S/C6H3ClF3NS/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKey
TZCNTBWWNBGRFJ-UHFFFAOYSA-N
Canonic Smiles
Sc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.120278
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8356783
LogD (pH = 7.4)
1.8571006
Log P
2.9251313
Molar Refractivity
43.0029
Polarizability
15.764845
Polar Surface Area
12.89
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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