Molecule

ID:43934

General Information
Structure
MolImage
Molecular Formula
C₉H₅FO₂S
Molecular Mass
196.1982032
Exact Mass
195.99942862
Charge
0
InChI
InChI=1S/C9H5FO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
InChIKey
SIZCXIFQEFCFIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)c(F)ccc2
Isomeric Smiles
s1c(cc2c1c(F)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3395185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6367059
LogD (pH = 7.4)
-0.635431
Log P
2.7819948
Molar Refractivity
46.6548
Polarizability
18.55656
Polar Surface Area
37.3
Rotatable Bonds
1
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
References
Bioactivity
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