Molecule

ID:133974

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₄
Molecular Mass
242.23186
Exact Mass
242.10150495
Charge
0
InChI
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
InChIKey
XLFWDASMENKTKL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)[N-]c1on[n+](c1)N1CCOCC1
Isomeric Smiles
CCOC(=O)[N-]c1c[n+](no1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
7.9913807
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.0171243
LogD (pH = 7.4)
-1.0268412
Log P
-1.0168914
Molar Refractivity
76.9908
Polarizability
21.543848
Polar Surface Area
77.91
Rotatable Bonds
4
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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