Molecule

ID:58444

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₆
Molecular Mass
226.14304
Exact Mass
226.02258592
Charge
0
InChI
InChI=1S/C8H6N2O6/c11-9(12)5-1-2-6-8(7(5)10(13)14)16-4-3-15-6/h1-2H,3-4H2
InChIKey
CISZIDGSNBVSLB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c2OCCOc2ccc1[N+](=O)[O-]
Isomeric Smiles
c1c2c(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])OCCO2
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.3663467
LogD (pH = 7.4)
1.3663467
Log P
1.3663467
Molar Refractivity
51.6648
Polarizability
18.682438
Polar Surface Area
110.1
Rotatable Bonds
2
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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