Molecule

ID:54003

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO₂S
Molecular Mass
271.6440096
Exact Mass
270.96816175
Charge
0
InChI
InChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15)
InChIKey
PQZNOFRSZMJZHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(Cl)cc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)SCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
2.9520226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3407162
LogD (pH = 7.4)
-0.63306767
Log P
2.8469677
Molar Refractivity
55.0455
Polarizability
20.1551
Polar Surface Area
50.19
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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