Molecule

ID:38070

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c1-6-7(5-11-12(6)2)8(13)4-9(14)10(15)16-3/h5H,4H2,1-3H3
InChIKey
YSKLBCNATJWVRL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1cnn(c1C)C
Isomeric Smiles
c1(c(n(nc1)C)C)C(=O)CC(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.708598
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7186559
LogD (pH = 7.4)
0.69817126
Log P
0.7189902
Molar Refractivity
66.9731
Polarizability
20.89659
Polar Surface Area
78.26
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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