Molecule
ID:42772
General Information
Molecular Formula
C₈H₇F₂NOS
Molecular Mass
203.2090864
Exact Mass
203.02164129
Charge
0
InChI
InChI=1S/C8H7F2NOS/c9-5-1-2-7(6(10)3-5)12-4-8(11)13/h1-3H,4H2,(H2,11,13)
InChIKey
WKINTGKIAGCNKO-UHFFFAOYSA-N
Canonic Smiles
NC(=S)COc1ccc(cc1F)F
Isomeric Smiles
c1(cc(ccc1OCC(=S)N)F)F
Calculated Properties
JChem
Acid pKa
11.130634
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6512873
LogD (pH = 7.4)
1.6513622
Log P
1.6618887
Molar Refractivity
48.8517
Polarizability
18.655293
Polar Surface Area
35.25
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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