Molecule

ID:82575

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀OS₂
Molecular Mass
198.3051
Exact Mass
198.01730694
Charge
0
InChI
InChI=1S/C9H10OS2/c1-5-4-11-9-8(5)6(2)7(3-10)12-9/h4,10H,3H2,1-2H3
InChIKey
VLNHLFCDQQFNBH-UHFFFAOYSA-N
Canonic Smiles
OCc1sc2c(c1C)c(cs2)C
Isomeric Smiles
s1c2c(c(c1CO)C)c(cs2)C
Calculated Properties
JChem
Acid pKa
14.370891
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3769486
LogD (pH = 7.4)
3.3769484
Log P
3.3769486
Molar Refractivity
52.1108
Polarizability
20.472374
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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