Molecule

ID:80587

General Information
Structure
MolImage
Molecular Formula
C₉H₈OS
Molecular Mass
164.22422
Exact Mass
164.02958588
Charge
0
InChI
InChI=1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
InChIKey
SUHKSQTXXZQEBH-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)cccc2
Isomeric Smiles
s1c(cc2c1cccc2)CO
Calculated Properties
JChem
Acid pKa
14.372442
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2143602
LogD (pH = 7.4)
2.2143602
Log P
2.2143602
Molar Refractivity
45.9981
Polarizability
18.966055
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
No Data Available
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Molecule Details
References
Bioactivity
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