Molecule

ID:67095

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₄O₄
Molecular Mass
296.3223
Exact Mass
296.14845514
Charge
0
InChI
InChI=1S/C13H20N4O4/c1-5-20-12(19)17-9-7-16(6-8(9)10(14)15-17)11(18)21-13(2,3)4/h5-7H2,1-4H3,(H2,14,15)
InChIKey
VUWAGENLXQIUJY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)n1nc(c2c1CN(C2)C(=O)OC(C)(C)C)N
Isomeric Smiles
n1n(c2c(c1N)CN(C2)C(=O)OC(C)(C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.726782
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.85163933
LogD (pH = 7.4)
0.85163987
Log P
0.8516399
Molar Refractivity
77.077
Polarizability
28.718035
Polar Surface Area
99.68
Rotatable Bonds
4
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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