Molecule

ID:42800

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅ClF₃NO₂S
Molecular Mass
307.6761096
Exact Mass
306.96816175
Charge
0
InChI
InChI=1S/C11H5ClF3NO2S/c12-6-3-1-5(2-4-6)9-16-8(11(13,14)15)7(19-9)10(17)18/h1-4H,(H,17,18)
InChIKey
AZRXPXWTBXIGDJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1sc(c(n1)C(F)(F)F)C(=O)O
Isomeric Smiles
c1(c(sc(n1)c1ccc(cc1)Cl)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1003692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9442657
LogD (pH = 7.4)
0.85317916
Log P
4.3145747
Molar Refractivity
73.8148
Polarizability
24.031067
Polar Surface Area
50.19
Rotatable Bonds
3
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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