Molecule

ID:59347

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄
Molecular Mass
157.12408
Exact Mass
157.03750771
Charge
0
InChI
InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3
InChIKey
XFJOSWQAWIEBRS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1C=NOC1=O
Isomeric Smiles
N1=CC(C(=O)O1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.4808283
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.0586119
LogD (pH = 7.4)
-1.9343971
Log P
0.12336583
Molar Refractivity
34.2013
Polarizability
13.503563
Polar Surface Area
64.96
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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