Molecule

ID:83048

General Information

Structure

MolImage

Molecular Formula

C₆H₄N₂O

Molecular Mass

120.10876

Exact Mass

120.03236276

Charge

0

InChI

InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H

InChIKey

XXDJXMMIVUCDGP-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc[n+]1[O-]

Isomeric Smiles

[n+]1(ccccc1C#N)[O-]

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

-0.21089932

LogD (pH = 7.4)

-0.21089926

Log P

-0.21089926

Molar Refractivity

33.1582

Polarizability

11.748837

Polar Surface Area

49.25

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity