Molecule

ID:82587

General Information
Structure
Molecular Formula
C₁₄H₁₈O₅S₂
Molecular Mass
330.41972
Exact Mass
330.05956568
Charge
0
InChI
InChI=1S/C14H18O5S2/c1-5-19-12(16)11-8-6-14(2,3)7-9(15)10(8)13(20-11)21(4,17)18/h5-7H2,1-4H3
InChIKey
VWTILAZGQNBROA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)S(=O)(=O)C
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
16.049576
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1476617
LogD (pH = 7.4)
2.1476617
Log P
2.1476617
Molar Refractivity
80.1777
Polarizability
31.782272
Polar Surface Area
77.51
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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