Molecule

ID:97221

General Information
Structure
Molecular Formula
C₆H₇ClF₂O₂S
Molecular Mass
216.6333864
Exact Mass
215.98233458
Charge
0
InChI
InChI=1S/C6H7ClF2O2S/c1-3(10)5(4(2)11)12-6(7,8)9/h5H,1-2H3
InChIKey
LVRPCCNXPLRVFI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(=O)C)SC(Cl)(F)F
Isomeric Smiles
O=C(C)C(C(=O)C)SC(F)(F)Cl
Calculated Properties
JChem
Acid pKa
0.53093296
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.5419404
LogD (pH = 7.4)
-0.548235
Log P
2.5909936
Molar Refractivity
43.2676
Polarizability
16.697401
Polar Surface Area
34.14
Rotatable Bonds
4
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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