Molecule

ID:53678

General Information
Structure
MolImage
Molecular Formula
C₇H₅FN₂O₂S
Molecular Mass
200.1902032
Exact Mass
200.00557663
Charge
0
InChI
InChI=1S/C7H5FN2O2S/c8-7-2-1-6(13(10,11)12)3-5(7)4-9/h1-3H,(H2,10,11,12)
InChIKey
HVKUPIBRYPDOBG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1F)S(=O)(=O)N
Isomeric Smiles
c1(cc(c(cc1)F)C#N)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.594097
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57804376
LogD (pH = 7.4)
0.5756225
Log P
0.5780747
Molar Refractivity
44.1539
Polarizability
17.266113
Polar Surface Area
83.95
Rotatable Bonds
1
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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