Molecule

ID:9895

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₂NS
Molecular Mass
185.1938064
Exact Mass
185.01107661
Charge
0
InChI
InChI=1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKey
PYIWAJKEBITMHT-UHFFFAOYSA-N
Canonic Smiles
N#CCSc1ccc(cc1F)F
Isomeric Smiles
c1c(cc(c(c1)SCC#N)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1114652
LogD (pH = 7.4)
2.1114652
Log P
2.1114652
Molar Refractivity
44.4612
Polarizability
16.334888
Polar Surface Area
23.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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