Molecule

ID:37890

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₃N₂O₂S
Molecular Mass
314.2829696
Exact Mass
314.0336832
Charge
0
InChI
InChI=1S/C13H9F3N2O2S/c14-13(15,16)10-6-9(8-4-2-1-3-5-8)17-12(18-10)21-7-11(19)20/h1-6H,7H2,(H,19,20)
InChIKey
ARCPLVXZOVIARQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(cc(n1)c1ccccc1)C(F)(F)F
Isomeric Smiles
c1(nc(C(F)(F)F)cc(n1)c1ccccc1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7301674
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0499716
LogD (pH = 7.4)
0.5268692
Log P
3.8201625
Molar Refractivity
72.0253
Polarizability
27.867563
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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