Molecule

ID:62156

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-12-9(11)5-8(10)4-7-2-3-13-6-7/h2-3,6H,4-5H2,1H3
InChIKey
AZWNCGUZGRNKTJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)Cc1cscc1
Isomeric Smiles
C(C(=O)OC)C(=O)Cc1cscc1
Calculated Properties
JChem
Acid pKa
10.535833
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9925134
LogD (pH = 7.4)
1.9922001
Log P
1.7591841
Molar Refractivity
49.1357
Polarizability
19.088457
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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