Molecule

ID:80640

General Information
Structure
Molecular Formula
C₉H₈OS₂
Molecular Mass
196.28922
Exact Mass
196.00165688
Charge
0
InChI
InChI=1S/C9H8OS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5,10H,6H2
InChIKey
PUWTXRUXHPHFSQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(s1)c1cccs1
Isomeric Smiles
s1c(ccc1CO)c1cccs1
Calculated Properties
JChem
Acid pKa
14.365065
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.539857
LogD (pH = 7.4)
2.539857
Log P
2.539857
Molar Refractivity
51.574
Polarizability
21.052427
Polar Surface Area
20.23
Rotatable Bonds
2
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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