Molecule

ID:16543

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄S
Molecular Mass
240.23582
Exact Mass
240.02047775
Charge
0
InChI
InChI=1S/C9H8N2O4S/c12-8(13)5-10-9-6-3-1-2-4-7(6)16(14,15)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
XOCALURDSXZUOM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
c12C(=NS(=O)(=O)c1cccc2)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.8949811
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.7787104
LogD (pH = 7.4)
-3.6681385
Log P
-0.4977605
Molar Refractivity
55.2327
Polarizability
21.7694
Polar Surface Area
95.83
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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