Molecule

ID:15097

General Information
Structure
Molecular Formula
C₇H₈OS
Molecular Mass
140.20282
Exact Mass
140.02958588
Charge
0
InChI
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChIKey
YBJDKNXEWQSGEL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sccc1C
Isomeric Smiles
C(=O)(C)c1c(C)ccs1
Calculated Properties
JChem
Acid pKa
15.182949
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9571961
LogD (pH = 7.4)
1.9571961
Log P
1.9571961
Molar Refractivity
38.3919
Polarizability
14.494431
Polar Surface Area
17.07
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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