Molecule

ID:96362

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₃N₂O₂S
Molecular Mass
338.3043696
Exact Mass
338.0336832
Charge
0
InChI
InChI=1S/C15H9F3N2O2S/c16-15(17,18)8-6-9(7-4-2-1-3-5-7)20-13-10(8)11(19)12(23-13)14(21)22/h1-6H,19H2,(H,21,22)
InChIKey
MKXSKSYKJNXBGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)c(cc(n2)c1ccccc1)C(F)(F)F
Isomeric Smiles
s1c2c(c(cc(n2)c2ccccc2)C(F)(F)F)c(c1C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.088872
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0967102
LogD (pH = 7.4)
1.4151776
Log P
4.521081
Molar Refractivity
79.6724
Polarizability
30.440966
Polar Surface Area
76.21
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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