Molecule

ID:86134

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c1-6-5-8(7(2)12-6)3-4-9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
VZNBEDGEIDMSMU-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(cc1/C=C/C(=O)O)C
Isomeric Smiles
s1c(c(cc1C)/C=C/C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.7828035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4155257
LogD (pH = 7.4)
0.6401479
Log P
3.2082498
Molar Refractivity
50.2783
Polarizability
18.389156
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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