Molecule

ID:79767

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂S
Molecular Mass
226.33512
Exact Mass
226.10275082
Charge
0
InChI
InChI=1S/C12H18O2S/c1-3-5-11(13)7-9-15-10-8-12(14)6-4-2/h7-10H,3-6H2,1-2H3
InChIKey
CDTBVBQRVUJCFF-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)/C=C/S/C=C/C(=O)CCC
Isomeric Smiles
S(/C=C/C(=O)CCC)/C=C/C(=O)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2585874
LogD (pH = 7.4)
3.2585874
Log P
3.2585874
Molar Refractivity
66.9473
Polarizability
25.570564
Polar Surface Area
34.14
Rotatable Bonds
8
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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