Molecule

ID:10967

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₄S
Molecular Mass
191.20496
Exact Mass
191.02522877
Charge
0
InChI
InChI=1S/C6H9NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h1-2,5,7H,3-4H2,(H,8,9)
InChIKey
SKCKHIKDKBWSEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC1C=CS(=O)(=O)C1
Isomeric Smiles
C1=CS(=O)(=O)CC1NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.0722181
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.0872145
LogD (pH = 7.4)
-4.193928
Log P
-4.0860896
Molar Refractivity
41.2391
Polarizability
17.181025
Polar Surface Area
83.47
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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