Molecule

ID:37069

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₄
Molecular Mass
159.13996
Exact Mass
159.05315777
Charge
0
InChI
InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-
InChIKey
IACSYDRIOYGJNH-ALCCZGGFSA-N
Canonic Smiles
CCOC(=O)/C(=N\O)/C(=O)C
Isomeric Smiles
C(=N\O)(\C(=O)OCC)/C(=O)C
Calculated Properties
JChem
Acid pKa
1.0446768
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2722391
LogD (pH = 7.4)
-1.2757452
Log P
1.1006087
Molar Refractivity
36.6751
Polarizability
14.195941
Polar Surface Area
75.96
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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