Molecule

ID:117347

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₂N₂OS
Molecular Mass
218.2237264
Exact Mass
218.03254033
Charge
0
InChI
InChI=1S/C8H8F2N2OS/c9-7(10)13-6-3-1-5(2-4-6)12-8(11)14/h1-4,7H,(H3,11,12,14)
InChIKey
KEJSKLSCZTWFAO-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)NC(=S)N)F
Isomeric Smiles
C(=S)(Nc1ccc(OC(F)F)cc1)N
Calculated Properties
JChem
Acid pKa
9.548509
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.53633
LogD (pH = 7.4)
2.5334466
Log P
2.5363672
Molar Refractivity
54.0607
Polarizability
19.877903
Polar Surface Area
47.28
Rotatable Bonds
3
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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