Molecule

ID:73667

General Information

Structure

Molecular Formula

C₆H₄N₄O₂

Molecular Mass

164.12156

Exact Mass

164.03342539

Charge

0

InChI

InChI=1S/C6H4N4O2/c11-10(12)6-4-7-5-2-1-3-8-9(5)6/h1-4H

InChIKey

YWTZZJSJUVSJKG-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cnc2n1nccc2

Isomeric Smiles

n1cccc2ncc(n12)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

0.6822283

LogD (pH = 7.4)

0.6822476

Log P

0.6822478

Molar Refractivity

50.3516

Polarizability

14.401143

Polar Surface Area

76.01

Rotatable Bonds

1

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