Molecule

ID:66976

General Information

Structure

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

InChI=1S/C6H5N3/c1-2-5-6(7)9-4-3-8-5/h1,3-4H,(H2,7,9)

InChIKey

JIXOVARXVOUXKF-UHFFFAOYSA-N

Canonic Smiles

C#Cc1nccnc1N

Isomeric Smiles

c1(c(nccn1)C#C)N

Calculated Properties

JChem

Acid pKa

19.003231

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.1599282

LogD (pH = 7.4)

-0.15988243

Log P

-0.15988185

Molar Refractivity

31.5584

Polarizability

12.260735

Polar Surface Area

51.8

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