Molecule

ID:33820

General Information

Structure

MolImage

Molecular Formula

C₆H₇N₃

Molecular Mass

121.13988

Exact Mass

121.06399724

Charge

0

InChI

InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2

InChIKey

XEQIISVRKIKCLQ-UHFFFAOYSA-N

Canonic Smiles

N#CCCn1cncc1

Isomeric Smiles

n1cn(cc1)CCC#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

-0.680572

LogD (pH = 7.4)

-0.21626858

Log P

-0.14860323

Molar Refractivity

33.6728

Polarizability

12.515119

Polar Surface Area

41.61

Rotatable Bonds

2

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