Molecule

ID:115151

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₂O₃S
Molecular Mass
280.2748632
Exact Mass
280.03179138
Charge
0
InChI
InChI=1S/C12H9FN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15)
InChIKey
WSHFTFVGLUAMHE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1C(=O)c1ccc(cc1)F)N
Isomeric Smiles
c1(c(sc(n1)N)C(=O)c1ccc(cc1)F)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.242047
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4111736
LogD (pH = 7.4)
2.411184
Log P
2.4111843
Molar Refractivity
67.6694
Polarizability
25.179054
Polar Surface Area
82.28
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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