Molecule

ID:80973

General Information

Structure

Molecular Formula

C₉H₈N₂

Molecular Mass

144.17322

Exact Mass

144.06874827

Charge

0

InChI

InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H

InChIKey

AWOGYKQLZGNICG-UHFFFAOYSA-N

Canonic Smiles

c1ccc(nc1)n1cccc1

Isomeric Smiles

n1(c2ccccn2)cccc1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.8857712

LogD (pH = 7.4)

1.9476492

Log P

1.9485

Molar Refractivity

53.967

Polarizability

16.753763

Polar Surface Area

17.82

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