Molecule

ID:82550

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀O₃S₂
Molecular Mass
312.4475
Exact Mass
312.0853865
Charge
0
InChI
InChI=1S/C15H20O3S2/c1-5-6-19-14-11-9(12(20-14)13(17)18-4)7-15(2,3)8-10(11)16/h5-8H2,1-4H3
InChIKey
JPDCVCSAGCKJIF-UHFFFAOYSA-N
Canonic Smiles
CCCSc1sc(c2c1C(=O)CC(C2)(C)C)C(=O)OC
Isomeric Smiles
s1c(c2c(c1C(=O)OC)CC(CC2=O)(C)C)SCCC
Calculated Properties
JChem
Acid pKa
16.789783
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.354315
LogD (pH = 7.4)
4.354315
Log P
4.354315
Molar Refractivity
83.5062
Polarizability
32.420937
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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