Molecule

ID:37042

General Information

Structure

MolImage

Molecular Formula

C₆H₃N₃O₃

Molecular Mass

165.10632

Exact Mass

165.01744097

Charge

0

InChI

InChI=1S/C6H3N3O3/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H

InChIKey

ZCVAGTPWBAZXAL-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc2c1non2

Isomeric Smiles

c1ccc2c(c1[N+](=O)[O-])non2

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

1.2632527

LogD (pH = 7.4)

1.2632527

Log P

1.2632527

Molar Refractivity

39.4595

Polarizability

14.9324665

Polar Surface Area

84.74

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