Molecule

ID:41143

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃S
Molecular Mass
175.20556
Exact Mass
175.03031415
Charge
0
InChI
InChI=1S/C6H9NO3S/c1-3-10-5-6(4-7)11(2,8)9/h5H,3H2,1-2H3/b6-5+
InChIKey
IVOPUQQPAOLLSH-AATRIKPKSA-N
Canonic Smiles
CCO/C=C(/S(=O)(=O)C)\C#N
Isomeric Smiles
C(=C\OCC)(/S(=O)(=O)C)\C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.7379981
LogD (pH = 7.4)
-0.7379981
Log P
-0.7379981
Molar Refractivity
41.7383
Polarizability
16.346613
Polar Surface Area
67.16
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
No Data Available
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Molecule Details
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References
Bioactivity
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