Molecule

ID:82952

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈OS
Molecular Mass
234.35712
Exact Mass
234.1078362
Charge
0
InChI
InChI=1S/C14H18OS/c1-3-4-5-6-7-8-9-13-10-11-14(16-13)12(2)15/h10-11H,3-7H2,1-2H3
InChIKey
OSIFEBCQKKXSIS-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC#Cc1ccc(s1)C(=O)C
Isomeric Smiles
s1c(ccc1C#CCCCCCC)C(=O)C
Calculated Properties
JChem
Acid pKa
15.051991
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.786323
LogD (pH = 7.4)
4.7863226
Log P
4.786323
Molar Refractivity
66.8129
Polarizability
26.360485
Polar Surface Area
17.07
Rotatable Bonds
7
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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