Molecule

ID:95360

General Information
Structure
Molecular Formula
C₈H₇ClF₃NO₂S
Molecular Mass
273.6598896
Exact Mass
272.98381181
Charge
0
InChI
InChI=1S/C8H7ClF3NO2S/c9-3-4-16(14,15)7-2-1-6(5-13-7)8(10,11)12/h1-2,5H,3-4H2
InChIKey
VACOIIVHOIMMEF-UHFFFAOYSA-N
Canonic Smiles
ClCCS(=O)(=O)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cn1)C(F)(F)F)CCCl
Calculated Properties
JChem
Acid pKa
18.605492
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.884867
LogD (pH = 7.4)
1.884867
Log P
1.884867
Molar Refractivity
53.0386
Polarizability
20.59733
Polar Surface Area
47.03
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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