Molecule

ID:25739

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-3-6-5(2)11-4-7(6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
InChIKey
PLGXACUSGWZNKZ-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)scc1C(=O)O
Isomeric Smiles
c1(c(c(sc1)C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3391085
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.86944216
LogD (pH = 7.4)
-0.40239754
Log P
3.0151215
Molar Refractivity
45.1185
Polarizability
16.72612
Polar Surface Area
37.3
Rotatable Bonds
2
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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