Molecule

ID:30244

General Information
Structure
MolImage
Molecular Formula
C₅H₈O₄S
Molecular Mass
164.17962
Exact Mass
164.01432974
Charge
0
InChI
InChI=1S/C5H8O4S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)
InChIKey
ASRQWTBGINUTIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.4148874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.285475
LogD (pH = 7.4)
-4.611248
Log P
-1.2121439
Molar Refractivity
33.9939
Polarizability
14.10453
Polar Surface Area
71.44
Rotatable Bonds
1
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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