Molecule

ID:121611

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₄S
Molecular Mass
176.19032
Exact Mass
176.01432974
Charge
0
InChI
InChI=1S/C6H8O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H,7,8)
InChIKey
SLMDSFRWWIKZCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C=CS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)C=CC(C1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5730064
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9354203
LogD (pH = 7.4)
-4.3663025
Log P
-1.0140328
Molar Refractivity
38.6665
Polarizability
15.656025
Polar Surface Area
71.44
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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