Molecule

ID:8525

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₂S
Molecular Mass
168.21292
Exact Mass
168.0245005
Charge
0
InChI
InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKey
BAQGCWNPCFABAY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1S
Isomeric Smiles
C(=O)(OC)c1c(S)cccc1
Calculated Properties
JChem
Acid pKa
5.7186966
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8743521
LogD (pH = 7.4)
0.8266965
Log P
2.06993
Molar Refractivity
46.0931
Polarizability
17.792927
Polar Surface Area
26.3
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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