Molecule
ID:9643
General Information
Molecular Formula
C₈H₇F₂NOS
Molecular Mass
203.2090864
Exact Mass
203.02164129
Charge
0
InChI
InChI=1S/C8H7F2NOS/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H2,11,12)
InChIKey
JTEUGWWGGDKERE-UHFFFAOYSA-N
Canonic Smiles
FC(Sc1ccccc1C(=O)N)F
Isomeric Smiles
c1ccc(c(c1)C(=O)N)SC(F)F
Calculated Properties
JChem
Acid pKa
13.716939
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.511657
LogD (pH = 7.4)
2.5116572
Log P
2.5116572
Molar Refractivity
48.0731
Polarizability
17.614819
Polar Surface Area
43.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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