Molecule

ID:30760

General Information
Structure
Molecular Formula
C₆H₁₁NO₄S
Molecular Mass
193.22084
Exact Mass
193.04087884
Charge
0
InChI
InChI=1S/C6H11NO4S/c8-6(9)5-7-3-1-2-4-12(7,10)11/h1-5H2,(H,8,9)
InChIKey
HQKJYAGNQSMRJK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCCCS1(=O)=O
Isomeric Smiles
S1(=O)(=O)N(CC(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.2960343
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2385452
LogD (pH = 7.4)
-4.478865
Log P
-1.0519274
Molar Refractivity
41.6097
Polarizability
17.080664
Polar Surface Area
74.68
Rotatable Bonds
2
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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