Molecule

ID:82581

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S₂
Molecular Mass
214.3045
Exact Mass
214.01222156
Charge
0
InChI
InChI=1S/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11)
InChIKey
YYBMYUZFQKZPKK-UHFFFAOYSA-N
Canonic Smiles
CSc1sc(c(c1C=C)C)C(=O)O
Isomeric Smiles
s1c(c(c(c1SC)C=C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1693325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2819995
LogD (pH = 7.4)
0.13736393
Log P
3.5880466
Molar Refractivity
56.8504
Polarizability
21.524324
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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