Molecule

ID:82602

General Information
Structure
Molecular Formula
C₁₅H₂₀O₃S₂
Molecular Mass
312.4475
Exact Mass
312.0853865
Charge
0
InChI
InChI=1S/C15H20O3S2/c1-5-18-13(17)12-9-7-15(3,4)8-10(16)11(9)14(20-12)19-6-2/h5-8H2,1-4H3
InChIKey
JDZHCMKRPNLTTD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SCC
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SCC
Calculated Properties
JChem
Acid pKa
16.789928
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1886
LogD (pH = 7.4)
4.1886
Log P
4.1886
Molar Refractivity
83.7308
Polarizability
32.420883
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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