Molecule

ID:30797

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FNO₂S
Molecular Mass
237.2501232
Exact Mass
237.02597772
Charge
0
InChI
InChI=1S/C11H8FNO2S/c12-8-3-1-7(2-4-8)11-9(5-10(14)15)16-6-13-11/h1-4,6H,5H2,(H,14,15)
InChIKey
XRJNUEKWBXWZKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1scnc1c1ccc(cc1)F
Isomeric Smiles
c1(c(ncs1)c1ccc(cc1)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.238849
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2937074
LogD (pH = 7.4)
-0.4302772
Log P
2.578004
Molar Refractivity
57.3387
Polarizability
22.940067
Polar Surface Area
50.19
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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