Molecule

ID:82928

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄OS
Molecular Mass
314.40026
Exact Mass
314.07653607
Charge
0
InChI
InChI=1S/C21H14OS/c22-21(13-10-19-14-15-23-16-19)20-11-8-18(9-12-20)7-6-17-4-2-1-3-5-17/h1-5,8-16H
InChIKey
QIACAZDISIBVTJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C#Cc1ccccc1)/C=C/c1ccsc1
Isomeric Smiles
s1cc(/C=C/C(=O)c2ccc(cc2)C#Cc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
16.471115
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.7918367
LogD (pH = 7.4)
5.7918367
Log P
5.7918367
Molar Refractivity
91.8194
Polarizability
36.1723
Polar Surface Area
17.07
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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