Molecule

ID:68287

General Information

Structure

MolImage

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

InChI=1S/C6H5N3/c7-2-5-1-6(8)4-9-3-5/h1,3-4H,8H2

InChIKey

VGGLPUFUWXSMFB-UHFFFAOYSA-N

Canonic Smiles

Nc1cc(cnc1)C#N

Isomeric Smiles

C(#N)c1cc(cnc1)N

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.21735108

LogD (pH = 7.4)

-0.21725757

Log P

-0.21725638

Molar Refractivity

34.3231

Polarizability

12.403323

Polar Surface Area

62.7

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