Molecule

ID:47690

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂
Molecular Mass
202.29542
Exact Mass
202.14699859
Charge
0
InChI
InChI=1S/C13H18N2/c1-4-8-15(9-5-2)13-7-6-11(3)10-12(13)14/h4-7,10H,1-2,8-9,14H2,3H3
InChIKey
CCYCSGZBIIDUMM-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cc1N)C)CC=C
Isomeric Smiles
c1(c(cc(cc1)C)N)N(CC=C)CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.196647
LogD (pH = 7.4)
3.2278717
Log P
3.2282848
Molar Refractivity
68.5536
Polarizability
24.989777
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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