Molecule

ID:82852

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀OS
Molecular Mass
226.2936
Exact Mass
226.04523594
Charge
0
InChI
InChI=1S/C14H10OS/c1-11(15)14-10-9-13(16-14)8-7-12-5-3-2-4-6-12/h2-6,9-10H,1H3
InChIKey
MMCZOOKZNQOGDV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(s1)C#Cc1ccccc1
Isomeric Smiles
s1c(ccc1C#Cc1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
15.033071
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6972835
LogD (pH = 7.4)
3.6972835
Log P
3.6972835
Molar Refractivity
60.9714
Polarizability
24.89729
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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