Molecule

ID:71741

General Information

Structure

MolImage

Molecular Formula

C₃H₆N₄O₂

Molecular Mass

130.10534

Exact Mass

130.04907545

Charge

0

InChI

InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

InChIKey

DJZWNSRUEJSEEB-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)N=C1NCCN1

Isomeric Smiles

C1NC(=N[N+](=O)[O-])NC1

Calculated Properties

JChem

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

-0.8345074

LogD (pH = 7.4)

-0.8328354

Log P

-0.83281404

Molar Refractivity

29.9325

Polarizability

10.66032

Polar Surface Area

82.24

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