Molecule

ID:101137

General Information
Structure
MolImage
Molecular Formula
C₉H₈OS
Molecular Mass
164.22422
Exact Mass
164.02958588
Charge
0
InChI
InChI=1S/C9H8OS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,10H,6H2
InChIKey
JSYSQUAJOCDMJW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)ccs2
Isomeric Smiles
c12c(scc1)ccc(c2)CO
Calculated Properties
JChem
Acid pKa
14.925129
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0819209
LogD (pH = 7.4)
2.0819209
Log P
2.0819209
Molar Refractivity
46.214
Polarizability
18.960125
Polar Surface Area
20.23
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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