Molecule

ID:75257

General Information

Structure

MolImage

Molecular Formula

C₈H₄N₂O

Molecular Mass

144.13016

Exact Mass

144.03236276

Charge

0

InChI

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

InChIKey

TVSXDZNUTPLDKY-UHFFFAOYSA-N

Canonic Smiles

O=C=Nc1ccc(cc1)C#N

Isomeric Smiles

N(=C=O)c1ccc(cc1)C#N

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.7388977

LogD (pH = 7.4)

1.7388977

Log P

1.7388977

Molar Refractivity

40.8516

Polarizability

14.472727

Polar Surface Area

53.22

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