Molecule

ID:88047

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈OS
Molecular Mass
212.26702
Exact Mass
212.02958588
Charge
0
InChI
InChI=1S/C13H8OS/c14-9-13-8-12(10-15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKey
SAYKNBQCVYQQJF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1scc(c1)C#Cc1ccccc1
Isomeric Smiles
s1cc(cc1C=O)C#Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.719699
LogD (pH = 7.4)
3.719699
Log P
3.719699
Molar Refractivity
57.3685
Polarizability
23.044214
Polar Surface Area
17.07
Rotatable Bonds
3
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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