Molecule

ID:135543

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₄S
Molecular Mass
222.26206
Exact Mass
222.06742794
Charge
0
InChI
InChI=1S/C6H11N2.CH4O4S/c1-6-4-7(2)8(3)5-6;1-5-6(2,3)4/h4-5H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
CBKJDTFDVVXSJR-UHFFFAOYSA-M
Canonic Smiles
Cc1c[n+](n(c1)C)C.COS(=O)(=O)[O-]
Isomeric Smiles
Cc1cn([n+](c1)C)C.COS(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-2.1738741
LogD (pH = 7.4)
-2.1738741
Log P
-2.1738741
Molar Refractivity
55.5426
Polarizability
12.688023
Polar Surface Area
8.81
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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