Molecule

ID:37688

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₄
Molecular Mass
159.13996
Exact Mass
159.05315777
Charge
0
InChI
InChI=1S/C6H9NO4/c8-5(6(9)10)7-1-3-11-4-2-7/h1-4H2,(H,9,10)
InChIKey
PNEYYXXAPCEGCL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)N1CCOCC1
Isomeric Smiles
C(=O)(N1CCOCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8290768
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.4821482
LogD (pH = 7.4)
-4.33583
Log P
-0.84184253
Molar Refractivity
35.1287
Polarizability
13.681071
Polar Surface Area
66.84
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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