Molecule

ID:9584

General Information
Structure
MolImage
Molecular Formula
C₈H₉FN₂O₃S
Molecular Mass
232.2320632
Exact Mass
232.03179138
Charge
0
InChI
InChI=1S/C8H9FN2O3S/c9-6-1-3-7(4-2-6)15(13,14)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)
InChIKey
STPCRDRACVTHTE-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CS(=O)(=O)c1ccc(cc1)F)\N
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)C/C(=N/O)/N)F
Calculated Properties
JChem
Acid pKa
8.132841
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.14890009
LogD (pH = 7.4)
0.07694961
Log P
0.1505111
Molar Refractivity
51.8796
Polarizability
20.547445
Polar Surface Area
92.75
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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