Molecule

ID:47881

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂
Molecular Mass
206.32718
Exact Mass
206.17829871
Charge
0
InChI
InChI=1S/C13H22N2/c1-4-8-15(9-5-2)12-6-7-13(14)11(3)10-12/h6-7,10H,4-5,8-9,14H2,1-3H3
InChIKey
XSXCCANDKMEUKH-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1ccc(c(c1)C)N)CCC
Isomeric Smiles
c1(cc(c(cc1)N)C)N(CCC)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1490148
LogD (pH = 7.4)
2.8484294
Log P
3.5244458
Molar Refractivity
68.7734
Polarizability
25.455267
Polar Surface Area
29.26
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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