Molecule

ID:10867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FNO₃S
Molecular Mass
269.2919832
Exact Mass
269.05219247
Charge
0
InChI
InChI=1S/C12H12FNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)
InChIKey
QRPAQKCEQIGTSY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1C(CSC1c1ccc(cc1)F)C(=O)O
Isomeric Smiles
C1(N(C(SC1)c1ccc(cc1)F)C(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.551875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40889013
LogD (pH = 7.4)
-1.8263732
Log P
1.5328618
Molar Refractivity
65.0537
Polarizability
25.207823
Polar Surface Area
57.61
Rotatable Bonds
2
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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