Molecule

ID:110264

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₄S
Molecular Mass
195.23672
Exact Mass
195.0565289
Charge
0
InChI
InChI=1S/C6H13NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChIKey
JUPFRFWQYLQKPU-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)CCC(C(=O)O)N
Isomeric Smiles
CCS(=O)(=O)CCC(N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6856939
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.949041
LogD (pH = 7.4)
-3.9692702
Log P
-3.948979
Molar Refractivity
43.7607
Polarizability
18.13286
Polar Surface Area
97.46
Rotatable Bonds
5
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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