Molecule

ID:57945

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₄S
Molecular Mass
167.18356
Exact Mass
167.02522877
Charge
0
InChI
InChI=1S/C4H9NO4S/c1-10(8,9)5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKey
WWQSOJVZBSHWEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(NCCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.598884
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.4930117
LogD (pH = 7.4)
-4.9400277
Log P
-1.5965774
Molar Refractivity
33.7476
Polarizability
14.1665325
Polar Surface Area
83.47
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
No Data Available
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Molecule Details
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References
Bioactivity
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