Molecule

ID:85695

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₄
Molecular Mass
218.16564
Exact Mass
218.03275668
Charge
0
InChI
InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H
InChIKey
ZUTCJXFCHHDFJS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(ccc1)c(ccc2)[N+](=O)[O-])[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.84
LogD (pH = 5.5)
2.84
Log P
2.84
Rotatable Bonds
2
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Polar Surface Area
86.28
Polarizability
19.35
Molar Refractivity
55.15
LOG S
-4.76
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
References
Bioactivity
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