Molecule

ID:36945

General Information

Structure

Molecular Formula

C₃H₂N₄O₄

Molecular Mass

158.07238

Exact Mass

158.00760456

Charge

0

InChI

InChI=1S/C3H2N4O4/c8-6(9)2-1-3(5-4-2)7(10)11/h1H,(H,4,5)

InChIKey

UKZXCZWGGXVKNN-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1[nH]nc(c1)[N+](=O)[O-]

Isomeric Smiles

[nH]1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

4.8771267

H Acceptors

5

H Donor

1

LogD (pH = 5.5)

0.16786332

LogD (pH = 7.4)

-0.72163135

Log P

0.8411467

Molar Refractivity

33.9616

Polarizability

11.366718

Polar Surface Area

120.32

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