Molecule

ID:76002

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄S
Molecular Mass
200.21172
Exact Mass
200.01432974
Charge
0
InChI
InChI=1S/C8H8O4S/c9-7(10)6-5(1-4-13-6)8-11-2-3-12-8/h1,4,8H,2-3H2,(H,9,10)
InChIKey
ZODQJPSGAHBVHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1C1OCCO1
Isomeric Smiles
O1C(c2c(scc2)C(=O)O)OCC1
Calculated Properties
JChem
Acid pKa
3.2688842
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6854775
LogD (pH = 7.4)
-1.9056429
Log P
1.5268644
Molar Refractivity
45.5833
Polarizability
17.68019
Polar Surface Area
55.76
Rotatable Bonds
2
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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