Molecule

ID:116710

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃F₃N₂S
Molecular Mass
334.3587296
Exact Mass
334.07515409
Charge
0
InChI
InChI=1S/C17H13F3N2S/c1-11-5-7-12(8-6-11)15-10-21-16(23)22(15)14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3,(H,21,23)
InChIKey
KEGLINMXILYAHI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cnc(n1c1cccc(c1)C(F)(F)F)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)c1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
7.6576056
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.9848027
LogD (pH = 7.4)
4.8698196
Log P
5.0553
Molar Refractivity
97.5181
Polarizability
34.074944
Polar Surface Area
17.82
Rotatable Bonds
3
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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