Molecule

ID:114655

General Information
Structure
MolImage
Molecular Formula
C₉H₈FNO₂S
Molecular Mass
213.2287232
Exact Mass
213.02597772
Charge
0
InChI
InChI=1S/C9H8FNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
InChIKey
LEUZTXMDDQGYQK-UHFFFAOYSA-N
Canonic Smiles
N#CCCS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)F)CCC#N
Calculated Properties
JChem
Acid pKa
18.014421
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.88139045
LogD (pH = 7.4)
0.88139045
Log P
0.88139045
Molar Refractivity
49.9583
Polarizability
19.592676
Polar Surface Area
57.93
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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