Molecule

ID:51211

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₄S
Molecular Mass
181.21014
Exact Mass
181.04087884
Charge
0
InChI
InChI=1S/C5H11NO4S/c1-2-11(9,10)6-4-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKey
RACHROYYHSGGAW-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)NCCC(=O)O
Isomeric Smiles
S(=O)(=O)(NCCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.7656794
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8229299
LogD (pH = 7.4)
-4.3654084
Log P
-1.0875802
Molar Refractivity
38.62
Polarizability
15.96749
Polar Surface Area
83.47
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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