Molecule

ID:100949

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NS
Molecular Mass
229.2215496
Exact Mass
229.01730486
Charge
0
InChI
InChI=1S/C10H6F3NS/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15)
InChIKey
OWDXDVSPRPCKQY-UHFFFAOYSA-N
Canonic Smiles
Sc1ccnc2c1cccc2C(F)(F)F
Isomeric Smiles
n1ccc(c2c1c(ccc2)C(F)(F)F)S
Calculated Properties
JChem
Acid pKa
5.271994
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6982632
LogD (pH = 7.4)
1.7511309
Log P
3.1019561
Molar Refractivity
53.9628
Polarizability
20.967993
Polar Surface Area
12.89
Rotatable Bonds
1
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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