Molecule

ID:111777

General Information

Structure

MolImage

Molecular Formula

C₁₂H₈N₂O₄

Molecular Mass

244.20292

Exact Mass

244.04840675

Charge

0

InChI

InChI=1S/C12H8N2O4/c15-13(16)11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(17)18/h1-8H

InChIKey

CCHRVFZBKRIKIX-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc(c1)c1cccc(c1)[N+](=O)[O-]

Isomeric Smiles

[O-][N+](=O)c1cccc(c1)c1cc(ccc1)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

3.5004396

LogD (pH = 7.4)

3.5004396

Log P

3.5004396

Molar Refractivity

65.8436

Polarizability

24.993418

Polar Surface Area

91.64

Rotatable Bonds

3

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

References

Bioactivity