Molecule

ID:75244

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₄S₃
Molecular Mass
226.29374
Exact Mass
225.94282167
Charge
0
InChI
InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
InChIKey
GQECANUIPBFPLA-UHFFFAOYSA-N
Canonic Smiles
S=C(SCC(=O)O)SCC(=O)O
Isomeric Smiles
S(C(=S)SCC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4771206
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.050244
LogD (pH = 7.4)
-5.1779976
Log P
1.274267
Molar Refractivity
52.0831
Polarizability
20.709455
Polar Surface Area
74.6
Rotatable Bonds
6
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
References
Bioactivity
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