Molecule

ID:93027

General Information
Structure
Molecular Formula
C₁₀H₆N₄O₄
Molecular Mass
246.17904
Exact Mass
246.03890469
Charge
0
InChI
InChI=1S/C10H6N4O4/c15-13(16)7-3-1-5-11-9(7)10-8(14(17)18)4-2-6-12-10/h1-6H
InChIKey
PQSBMZFINXSHDM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccnc1c1ncccc1[N+](=O)[O-]
Isomeric Smiles
n1cccc(c1c1c(cccn1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.8367952
LogD (pH = 7.4)
1.8367953
Log P
1.8367953
Molar Refractivity
60.7858
Polarizability
23.300737
Polar Surface Area
117.42
Rotatable Bonds
3
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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