Molecule

ID:40151

General Information

Structure

MolImage

Molecular Formula

C₁₀H₇N₃

Molecular Mass

169.18268

Exact Mass

169.06399724

Charge

0

InChI

InChI=1S/C10H7N3/c11-7-9-3-4-10(12-8-9)13-5-1-2-6-13/h1-6,8H

InChIKey

PVUOMMSCUREDCE-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(nc1)n1cccc1

Isomeric Smiles

c1c(ncc(c1)C#N)n1cccc1

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.7634917

LogD (pH = 7.4)

1.7634999

Log P

1.7635

Molar Refractivity

59.6886

Polarizability

18.572083

Polar Surface Area

41.61

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