Molecule

ID:53787

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄S
Molecular Mass
204.24348
Exact Mass
204.04562986
Charge
0
InChI
InChI=1S/C8H12O4S/c1-5(9)12-7-4-13-3-6(7)8(10)11-2/h6-7H,3-4H2,1-2H3
InChIKey
VXAASVIFFGHFKA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CSCC1OC(=O)C
Isomeric Smiles
S1CC(C(C1)OC(=O)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.31258887
LogD (pH = 7.4)
0.31258887
Log P
0.31258887
Molar Refractivity
47.8991
Polarizability
19.427256
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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