Molecule

ID:36940

General Information

Structure

Molecular Formula

C₅H₇N₃O₂

Molecular Mass

141.12798

Exact Mass

141.05382648

Charge

0

InChI

InChI=1S/C5H7N3O2/c1-4-5(8(9)10)3-6-7(4)2/h3H,1-2H3

InChIKey

NYTRTJLAGHYGLE-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cnn(c1C)C

Isomeric Smiles

n1cc(c(n1C)C)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.5406456

LogD (pH = 7.4)

0.5406513

Log P

0.5406514

Molar Refractivity

47.4358

Polarizability

12.651499

Polar Surface Area

63.64

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