Molecule

ID:33774

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄
Molecular Mass
226.22916
Exact Mass
226.09535694
Charge
0
InChI
InChI=1S/C10H14N2O4/c1-7-8(9(10(13)14)11-16-7)6-12-2-4-15-5-3-12/h2-6H2,1H3,(H,13,14)
InChIKey
WWEQFPZKRLFAKK-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1CN1CCOCC1)C(=O)O
Isomeric Smiles
c1(c(c(on1)C)CN1CCOCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5147555
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.932374
LogD (pH = 7.4)
-2.8720431
Log P
-1.8877147
Molar Refractivity
57.1511
Polarizability
21.242443
Polar Surface Area
75.8
Rotatable Bonds
3
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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