Molecule

ID:93871

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃NO₂S
Molecular Mass
259.6333096
Exact Mass
258.96816175
Charge
0
InChI
InChI=1S/C7H5ClF3NO2S/c1-4-5(15(8,13)14)2-3-6(12-4)7(9,10)11/h2-3H,1H3
InChIKey
BNCNLCKWRCXBQH-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(ccc1S(=O)(=O)Cl)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)S(=O)(=O)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0969453
LogD (pH = 7.4)
2.0969453
Log P
2.0969453
Molar Refractivity
48.2885
Polarizability
18.80979
Polar Surface Area
47.03
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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