Molecule

ID:58461

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14/h3-4H,1-2H3
InChIKey
XUUSVHGZGPBZLS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
c1cc(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8800569
LogD (pH = 7.4)
2.8800569
Log P
2.8800569
Molar Refractivity
50.7898
Polarizability
17.717037
Polar Surface Area
91.64
Rotatable Bonds
2
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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