Molecule

ID:10083

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂S
Molecular Mass
206.1882096
Exact Mass
206.01255383
Charge
0
InChI
InChI=1S/C7H5F3N2S/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
InChIKey
PDBGSSVKKHIEBN-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1c(ncc(c1)C(=S)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.249943
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7597777
LogD (pH = 7.4)
1.7598368
Log P
1.7597821
Molar Refractivity
46.5721
Polarizability
16.806702
Polar Surface Area
38.91
Rotatable Bonds
2
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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