Molecule

ID:37613

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey
GLGKZKZNXSHACI-UHFFFAOYSA-N
Canonic Smiles
CCSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCC)cccc1
Calculated Properties
JChem
Acid pKa
3.4156656
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4394897
LogD (pH = 7.4)
-0.8868266
Log P
2.512076
Molar Refractivity
50.8709
Polarizability
19.383146
Polar Surface Area
37.3
Rotatable Bonds
3
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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