Molecule

ID:44294

General Information
Structure
MolImage
Molecular Formula
C₉H₆FNOS
Molecular Mass
195.2134432
Exact Mass
195.01541304
Charge
0
InChI
InChI=1S/C9H6FNOS/c10-8-4-2-1-3-7(8)9(12)5-13-6-11/h1-4H,5H2
InChIKey
YVCOPJZRKBYVHU-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccccc1F
Isomeric Smiles
C(#N)SCC(=O)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
12.603829
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9563525
LogD (pH = 7.4)
1.9563498
Log P
1.9563525
Molar Refractivity
50.2639
Polarizability
18.557745
Polar Surface Area
40.86
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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