Molecule

ID:109451

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3
InChIKey
KAESGTBHXNCAHO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)(CCC#N)CCC#N
Isomeric Smiles
CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0269762
LogD (pH = 7.4)
1.0269762
Log P
1.0269762
Molar Refractivity
66.7921
Polarizability
25.988165
Polar Surface Area
100.18
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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