Molecule

ID:65124

General Information
Structure
Molecular Formula
C₁₆H₃₁NO₂S₂Sn
Molecular Mass
452.25384
Exact Mass
453.08181524
Charge
0
InChI
InChI=1S/C4H4NO2S2.3C4H9.Sn/c1-9(6,7)4-5-2-3-8-4;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3;
InChIKey
NEDLDRSZDVPCNN-UHFFFAOYSA-N
Canonic Smiles
CCCC[Sn](c1cnc(s1)S(=O)(=O)C)(CCCC)CCCC
Isomeric Smiles
S(=O)(=O)(c1ncc(s1)[Sn](CCCC)(CCCC)CCCC)C
Calculated Properties
JChem
Acid pKa
19.158741
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.087
LogD (pH = 7.4)
3.087
Log P
3.087
Molar Refractivity
91.7352
Polarizability
41.700066
Polar Surface Area
47.03
Rotatable Bonds
11
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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