Molecule

ID:9455

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₂S
Molecular Mass
186.2033832
Exact Mass
186.01507868
Charge
0
InChI
InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
HQEROVXUKINLPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc(cc1)F
Isomeric Smiles
c1cc(ccc1SCC(=O)O)F
Calculated Properties
JChem
Acid pKa
3.5464656
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.036146596
LogD (pH = 7.4)
-1.4501668
Log P
1.9108143
Molar Refractivity
45.2655
Polarizability
17.299118
Polar Surface Area
37.3
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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