Molecule

ID:64913

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-2-13-7(12)9-4-3-8-5(10)6(9)11/h3-4H,2H2,1H3,(H,8,10)
InChIKey
YEPHIAYLNRYNJL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)n1ccnc(c1=O)O
Isomeric Smiles
n1(ccnc(c1=O)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.354051
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4839018
LogD (pH = 7.4)
-0.5411689
Log P
0.5407667
Molar Refractivity
41.7448
Polarizability
15.996868
Polar Surface Area
79.2
Rotatable Bonds
2
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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