Molecule

ID:65499

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-5-2-3-6(8-4-5)11(7,9)10/h2-4H,1H3,(H2,7,9,10)
InChIKey
HXURYNQXMBRJLU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(nc1)S(=O)(=O)N
Isomeric Smiles
c1(ccc(cn1)C)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.166568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.46940014
LogD (pH = 7.4)
0.46295902
Log P
0.46948308
Molar Refractivity
41.4137
Polarizability
16.533918
Polar Surface Area
73.05
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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