Molecule

ID:105365

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈O₂S
Molecular Mass
296.46802
Exact Mass
296.18100114
Charge
0
InChI
InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)
InChIKey
GNWWFEVBHYESNK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CSCC(=O)O)/C)/C)C
Calculated Properties
JChem
Acid pKa
4.6080074
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.023733
LogD (pH = 7.4)
2.2474287
Log P
4.9671254
Molar Refractivity
91.8965
Polarizability
34.905197
Polar Surface Area
37.3
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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