Molecule

ID:53346

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c1-7-3-4-8-9(12-7)13(5-6-16-2)11(15)17-10(8)14/h3-4H,5-6H2,1-2H3
InChIKey
GDUDQVWTHGYSIH-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(=O)oc(=O)c2c1nc(C)cc2
Isomeric Smiles
c1c(nc2c(c1)c(=O)oc(=O)n2CCOC)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.80132604
LogD (pH = 7.4)
0.80135363
Log P
0.801354
Molar Refractivity
58.7338
Polarizability
22.40857
Polar Surface Area
68.73
Rotatable Bonds
3
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
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References
Bioactivity
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