Molecule

ID:69095

General Information

Structure

MolImage

Molecular Formula

C₈H₄N₂O

Molecular Mass

144.13016

Exact Mass

144.03236276

Charge

0

InChI

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

InChIKey

CHASTCUDJNQBOZ-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc(O)cc(c1)C#N

Isomeric Smiles

C(#N)c1cc(C#N)cc(c1)O

Calculated Properties

JChem

Acid pKa

7.3408237

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.3756958

LogD (pH = 7.4)

1.0537138

Log P

1.3818729

Molar Refractivity

39.4821

Polarizability

14.5982

Polar Surface Area

67.81

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

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Molecule Details

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References

Bioactivity