Molecule

ID:116476

General Information

Structure

MolImage

Molecular Formula

C₇H₄N₂O₃

Molecular Mass

164.11826

Exact Mass

164.022192

Charge

0

InChI

InChI=1S/C7H4N2O3/c8-4-5-2-1-3-6(10)7(5)9(11)12/h1-3,10H

InChIKey

JELNXWUZFOQXGZ-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc(c1[N+](=O)[O-])O

Isomeric Smiles

[N+](=O)(c1c(C#N)cccc1O)[O-]

Calculated Properties

JChem

Acid pKa

5.503664

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

1.1708219

LogD (pH = 7.4)

-0.18477336

Log P

1.4657608

Molar Refractivity

41.0852

Polarizability

14.730201

Polar Surface Area

89.84

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