Molecule

ID:64955

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₅
Molecular Mass
212.15952
Exact Mass
212.04332137
Charge
0
InChI
InChI=1S/C8H8N2O5/c1-15-7(11)5-9-4-2-3-6(8(9)12)10(13)14/h2-4H,5H2,1H3
InChIKey
ZMKHLIVBMSVMCP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccn(c1=O)CC(=O)OC
Isomeric Smiles
n1(cccc(c1=O)[N+](=O)[O-])CC(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.36529642
LogD (pH = 7.4)
-0.36529642
Log P
-0.36529642
Molar Refractivity
49.0852
Polarizability
18.360033
Polar Surface Area
89.75
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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