Molecule

ID:65878

General Information

Structure

MolImage

Molecular Formula

C₈H₄N₂O

Molecular Mass

144.13016

Exact Mass

144.03236276

Charge

0

InChI

InChI=1S/C8H4N2O/c9-4-7-3-6-1-2-10-5-8(6)11-7/h1-3,5H

InChIKey

MFIZNCADACKZAC-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc2c(o1)cncc2

Isomeric Smiles

c1ncc2c(c1)cc(o2)C#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.6839696

LogD (pH = 7.4)

0.6907074

Log P

0.6907941

Molar Refractivity

38.3413

Polarizability

15.651188

Polar Surface Area

49.82

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity