Molecule

ID:108167

General Information

Structure

MolImage

Molecular Formula

C₁₃H₈N₂O₄

Molecular Mass

256.21362

Exact Mass

256.04840675

Charge

0

InChI

InChI=1S/C13H8N2O4/c16-14(17)10-4-5-11-9(7-10)6-8-2-1-3-12(13(8)11)15(18)19/h1-5,7H,6H2

InChIKey

XHAHNUAISBGLEX-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc2c(c1)Cc1c2c(ccc1)[N+](=O)[O-]

Isomeric Smiles

[O-][N+](=O)c1ccc2c(Cc3cccc(c23)[N+](=O)[O-])c1

Calculated Properties

JChem

Acid pKa

14.608857

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

3.6189878

LogD (pH = 7.4)

3.6189878

Log P

3.6189878

Molar Refractivity

69.5228

Polarizability

26.038204

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

References

Bioactivity