Molecule

ID:90764

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₄
Molecular Mass
159.13996
Exact Mass
159.05315777
Charge
0
InChI
InChI=1S/C6H9NO4/c1-2-3-11-6(10)7-4-5(8)9/h2H,1,3-4H2,(H,7,10)(H,8,9)
InChIKey
ZNUQQBSUOAMEBA-UHFFFAOYSA-N
Canonic Smiles
C=CCOC(=O)NCC(=O)O
Isomeric Smiles
O(CC=C)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7522986
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7263651
LogD (pH = 7.4)
-3.261729
Log P
0.021912005
Molar Refractivity
36.2335
Polarizability
14.11712
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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