Molecule
ID:81061
General Information
Molecular Formula
C₁₆H₁₈OS
Molecular Mass
258.37852
Exact Mass
258.1078362
Charge
0
InChI
InChI=1S/C16H18OS/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-7-6-8-18-14/h6-8H,1-5H3
InChIKey
ZGEZTRBQIJWTJL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C(=O)c2cccs2)c(C)c(c(c1C)C)C
Isomeric Smiles
s1c(ccc1)C(=O)c1c(c(c(c(c1C)C)C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.912587
LogD (pH = 7.4)
5.912587
Log P
5.912587
Molar Refractivity
78.7294
Polarizability
29.469643
Polar Surface Area
17.07
Rotatable Bonds
2
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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