Molecule

ID:60419

General Information

Structure

Molecular Formula

C₆H₉N₃O₂

Molecular Mass

155.15456

Exact Mass

155.06947654

Charge

0

InChI

InChI=1S/C6H9N3O2/c1-2-3-8-5-6(4-7-8)9(10)11/h4-5H,2-3H2,1H3

InChIKey

NHCUMCWMHCBXRO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cn(nc1)CCC

Isomeric Smiles

c1([N+](=O)[O-])cn(nc1)CCC

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.220419

LogD (pH = 7.4)

1.2204204

Log P

1.2204204

Molar Refractivity

51.5587

Polarizability

14.537933

Polar Surface Area

63.64

Rotatable Bonds

3

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