Molecule

ID:95873

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉ClF₃NO₂S
Molecular Mass
359.7506696
Exact Mass
358.99946187
Charge
0
InChI
InChI=1S/C15H9ClF3NO2S/c16-10-4-1-2-5-11(10)20-8-9(14(22)15(17,18)19)13(21)12-6-3-7-23-12/h1-8,20H
InChIKey
DCDKKYFUSOZTJM-UHFFFAOYSA-N
Canonic Smiles
O=C(/C(=C/Nc1ccccc1Cl)/C(=O)C(F)(F)F)c1cccs1
Isomeric Smiles
N(c1ccccc1Cl)/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
Calculated Properties
JChem
Acid pKa
10.746499
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.697197
LogD (pH = 7.4)
4.6970134
Log P
4.697199
Molar Refractivity
83.407
Polarizability
30.153433
Polar Surface Area
46.17
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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