Molecule

ID:96027

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₃N₂S₂
Molecular Mass
328.3757496
Exact Mass
328.03157502
Charge
0
InChI
InChI=1S/C14H11F3N2S2/c15-14(16,17)9-4-3-5-10(8-9)18-13(21)19-11-6-1-2-7-12(11)20/h1-8,20H,(H2,18,19,21)
InChIKey
AYFXLOXAPCWPTL-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1S)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1ccccc1S)C(=S)Nc1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.603218
H Acceptors
0
H Donor
3
LogD (pH = 5.5)
4.739235
LogD (pH = 7.4)
3.6155086
Log P
4.9795804
Molar Refractivity
88.0272
Polarizability
31.46776
Polar Surface Area
24.06
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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