Molecule

ID:92425

General Information
Structure
Molecular Formula
C₁₃H₁₂OS
Molecular Mass
216.29878
Exact Mass
216.060886
Charge
0
InChI
InChI=1S/C13H12OS/c1-9(14)12-8-13(15-10(12)2)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
GREAZYFTAJMZFD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(sc1C)c1ccccc1
Isomeric Smiles
s1c(cc(c1C)C(=O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.71918
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6011276
LogD (pH = 7.4)
3.6011276
Log P
3.6011276
Molar Refractivity
63.5432
Polarizability
25.472149
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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