Molecule

ID:44195

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₂S
Molecular Mass
194.2502
Exact Mass
194.04015056
Charge
0
InChI
InChI=1S/C10H10O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
InChIKey
AHBHKZCSIUIANZ-QPJJXVBHSA-N
Canonic Smiles
CSc1ccc(cc1)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/c1ccc(SC)cc1)O
Calculated Properties
JChem
Acid pKa
4.256875
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4992898
LogD (pH = 7.4)
-0.22966057
Log P
2.7643034
Molar Refractivity
55.8188
Polarizability
21.073555
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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