Molecule

ID:54937

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-3-15-8(12)5-4-11-7(6(5)10)9(13)14-2/h4,11H,3,10H2,1-2H3
InChIKey
ONWMDVFAADBJTG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c(c1N)C(=O)OC
Isomeric Smiles
[nH]1c(c(c(c1)C(=O)OCC)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.5903
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8079666
LogD (pH = 7.4)
1.80794
Log P
1.807967
Molar Refractivity
54.1939
Polarizability
19.981714
Polar Surface Area
94.41
Rotatable Bonds
5
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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