Molecule

ID:11065

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)5-4(6(10)11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKey
MHQKPUKRHPFJAB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc[nH]c1C(=O)O
Isomeric Smiles
c1(nc[nH]c1C(=O)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.7404315
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7974415
LogD (pH = 7.4)
-2.6306813
Log P
-0.20436235
Molar Refractivity
42.5484
Polarizability
15.959459
Polar Surface Area
92.28
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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