Molecule

ID:118603

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₃N₂S
Molecular Mass
320.3321496
Exact Mass
320.05950402
Charge
0
InChI
InChI=1S/C16H11F3N2S/c17-16(18,19)12-7-4-8-13(9-12)21-14(10-20-15(21)22)11-5-2-1-3-6-11/h1-10H,(H,20,22)
InChIKey
LKICEOJHJREIHN-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]cc(n1c1cccc(c1)C(F)(F)F)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)c1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
9.702075
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.5793567
LogD (pH = 7.4)
4.577384
Log P
4.579382
Molar Refractivity
84.6666
Polarizability
31.183615
Polar Surface Area
15.27
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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