Molecule

ID:57566

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₄S
Molecular Mass
181.21014
Exact Mass
181.04087884
Charge
0
InChI
InChI=1S/C5H11NO4S/c1-6(11(2,9)10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKey
VEJPQJKBENJNFK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN(S(=O)(=O)C)C
Isomeric Smiles
CN(CCC(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.7655523
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.1083734
LogD (pH = 7.4)
-4.6507654
Log P
-1.3729013
Molar Refractivity
38.6443
Polarizability
15.96749
Polar Surface Area
74.68
Rotatable Bonds
3
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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