Molecule
ID:82855
General Information
Molecular Formula
C₂₂H₁₆O₂S
Molecular Mass
344.42624
Exact Mass
344.08710075
Charge
0
InChI
InChI=1S/C22H16O2S/c1-24-19-11-7-18(8-12-19)10-15-21(23)22-16-14-20(25-22)13-9-17-5-3-2-4-6-17/h2-8,10-12,14-16H,1H3
InChIKey
HTBAZAXCCLQTJH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)C#Cc1ccccc1
Isomeric Smiles
s1c(ccc1C#Cc1ccccc1)C(=O)/C=C/c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.993787
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.899044
LogD (pH = 7.4)
5.899044
Log P
5.899044
Molar Refractivity
97.8508
Polarizability
38.693775
Polar Surface Area
26.3
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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