Molecule

ID:53117

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄
Molecular Mass
226.22916
Exact Mass
226.09535694
Charge
0
InChI
InChI=1S/C10H14N2O4/c1-6(2)16-10(15)11-7-4-8(9(13)14)12(3)5-7/h4-6H,1-3H3,(H,11,15)(H,13,14)
InChIKey
GSOFYTAEGSFHEI-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)Nc1cn(c(c1)C(=O)O)C)C
Isomeric Smiles
c1(cc(cn1C)NC(=O)OC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3799303
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6219785
LogD (pH = 7.4)
-1.9231297
Log P
1.4847745
Molar Refractivity
58.5012
Polarizability
21.496391
Polar Surface Area
80.56
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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