Molecule

ID:37882

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₄N₂O₂S
Molecular Mass
332.2734328
Exact Mass
332.02426139
Charge
0
InChI
InChI=1S/C13H8F4N2O2S/c14-8-3-1-7(2-4-8)9-5-10(13(15,16)17)19-12(18-9)22-6-11(20)21/h1-5H,6H2,(H,20,21)
InChIKey
JZKJDPSBWUHXNR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(cc(n1)c1ccc(cc1)F)C(F)(F)F
Isomeric Smiles
c1(nc(C(F)(F)F)cc(n1)c1ccc(cc1)F)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5197868
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9892831
LogD (pH = 7.4)
0.59318596
Log P
3.9628644
Molar Refractivity
72.2417
Polarizability
27.690905
Polar Surface Area
63.08
Rotatable Bonds
5
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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