Molecule

ID:100681

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)6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
InChIKey
YJDNFPTZTNGNSH-UHFFFAOYSA-N
Canonic Smiles
Sc1ccnc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
n1ccc(c2c1ccc(c2)C(F)(F)F)S
Calculated Properties
JChem
Acid pKa
5.254738
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6784158
LogD (pH = 7.4)
1.7470202
Log P
2.9441965
Molar Refractivity
53.9628
Polarizability
20.964428
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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