Molecule

ID:119174

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂
Molecular Mass
236.3101
Exact Mass
236.15247789
Charge
0
InChI
InChI=1S/C13H20N2O2/c1-5-17-13(16)12(7-14)11-6-10(3)15(4)8-9(11)2/h9-10H,5-6,8H2,1-4H3/b12-11-
InChIKey
BDKQNXZHEKKITA-QXMHVHEDSA-N
Canonic Smiles
CCOC(=O)/C(=C\1/CC(C)N(CC1C)C)/C#N
Isomeric Smiles
C(=C\1/CC(N(CC1C)C)C)(\C(=O)OCC)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.8279862
LogD (pH = 7.4)
0.94420993
Log P
1.7354891
Molar Refractivity
67.2335
Polarizability
25.839064
Polar Surface Area
53.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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