Molecule

ID:101946

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈F₃NO₃S
Molecular Mass
339.2891296
Exact Mass
339.01769878
Charge
0
InChI
InChI=1S/C15H8F3NO3S/c16-15(17,18)13-9(7-4-2-1-3-5-7)10-12(23-13)11(20)8(6-19-10)14(21)22/h1-6H,(H,19,20)(H,21,22)
InChIKey
OSOGPOOGYHPMNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c(c1=O)sc(c2c1ccccc1)C(F)(F)F
Isomeric Smiles
c12c(c(c(s1)C(F)(F)F)c1ccccc1)[nH]cc(c2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.7705913
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4026084
LogD (pH = 7.4)
2.8048897
Log P
4.107568
Molar Refractivity
78.8769
Polarizability
29.23346
Polar Surface Area
66.4
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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