Molecule

ID:33612

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₄O₄
Molecular Mass
200.15212
Exact Mass
200.05455476
Charge
0
InChI
InChI=1S/C6H8N4O4/c1-2-14-5(11)3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKey
IJKYMLBNYHCLIH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1nn(cn1)CC(=O)OCC
Isomeric Smiles
c1(ncn(n1)CC(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.31404176
LogD (pH = 7.4)
0.31404176
Log P
0.31404176
Molar Refractivity
57.0085
Polarizability
16.58566
Polar Surface Area
102.83
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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