Molecule

ID:36950

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c1-2-14-7(11)5-9-4-6(3-8-9)10(12)13/h3-4H,2,5H2,1H3
InChIKey
XDEFHGLUBFLYGV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn(nc1)CC(=O)OCC
Isomeric Smiles
n1cc(cn1CC(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.32177433
LogD (pH = 7.4)
0.32177538
Log P
0.32177538
Molar Refractivity
57.8884
Polarizability
17.353378
Polar Surface Area
89.94
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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