Molecule

ID:29693

General Information
Structure
MolImage
Molecular Formula
C₉H₆OS₂
Molecular Mass
194.27334
Exact Mass
193.98600681
Charge
0
InChI
InChI=1S/C9H6OS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-6H
InChIKey
FYBWRAXKYXTOQC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)c1cccs1
Isomeric Smiles
c1(ccc(s1)C=O)c1cccs1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.019709
LogD (pH = 7.4)
3.019709
Log P
3.019709
Molar Refractivity
51.3421
Polarizability
20.505981
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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