Molecule

ID:118604

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₃N₂OS
Molecular Mass
336.3315496
Exact Mass
336.05441864
Charge
0
InChI
InChI=1S/C16H11F3N2OS/c17-16(18,19)22-13-8-6-12(7-9-13)21-14(10-20-15(21)23)11-4-2-1-3-5-11/h1-10H,(H,20,23)
InChIKey
PCLAMISGDAOMDI-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]cc(n1c1ccc(cc1)OC(F)(F)F)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
9.70232
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.13262
LogD (pH = 7.4)
5.130648
Log P
5.132645
Molar Refractivity
81.7632
Polarizability
31.919588
Polar Surface Area
24.5
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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