Molecule

ID:64232

General Information
Structure
Molecular Formula
C₁₈H₃₄N₂OSn
Molecular Mass
413.17636
Exact Mass
414.16930772
Charge
0
InChI
InChI=1S/C6H7N2O.3C4H9.Sn/c1-2-9-6-7-4-3-5-8-6;3*1-3-4-2;/h4-5H,2H2,1H3;3*1,3-4H2,2H3;
InChIKey
KNCOSDYXPAQHNJ-UHFFFAOYSA-N
Canonic Smiles
CCCC[Sn](c1cnc(nc1)OCC)(CCCC)CCCC
Isomeric Smiles
c1(ncc([Sn](CCCC)(CCCC)CCCC)cn1)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7677755
LogD (pH = 7.4)
3.7677996
Log P
3.7678
Molar Refractivity
91.7121
Polarizability
40.361847
Polar Surface Area
35.01
Rotatable Bonds
12
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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