Molecule

ID:76019

General Information
Structure
Molecular Formula
C₉H₈OS
Molecular Mass
164.22422
Exact Mass
164.02958588
Charge
0
InChI
InChI=1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2
InChIKey
AQJJFNFAYMLSNA-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1scc2
Isomeric Smiles
s1c2c(cccc2CO)cc1
Calculated Properties
JChem
Acid pKa
15.024767
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
18.962555
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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