Molecule

ID:65119

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₃NO₂SSn
Molecular Mass
446.22612
Exact Mass
447.1253943
Charge
0
InChI
InChI=1S/C6H6NO2S.3C4H9.Sn/c8-6(3-9-4-6)5-7-1-2-10-5;3*1-3-4-2;/h2,8H,3-4H2;3*1,3-4H2,2H3;
InChIKey
UBCXEYOVGVNHSH-UHFFFAOYSA-N
Canonic Smiles
CCCC[Sn](c1csc(n1)C1(O)COC1)(CCCC)CCCC
Isomeric Smiles
C1(COC1)(c1scc(n1)[Sn](CCCC)(CCCC)CCCC)O
Calculated Properties
JChem
Acid pKa
11.625006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3190622
LogD (pH = 7.4)
3.3194687
Log P
3.3195
Molar Refractivity
94.3393
Polarizability
41.76158
Polar Surface Area
42.35
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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