Molecule

ID:40357

General Information

Structure

MolImage

Molecular Formula

C₇H₆N₄

Molecular Mass

146.14934

Exact Mass

146.05924621

Charge

0

InChI

InChI=1S/C7H6N4/c1-2-7-10-5(3-8)6(4-9)11-7/h2H2,1H3,(H,10,11)

InChIKey

JBGUQPNUGTYMCR-UHFFFAOYSA-N

Canonic Smiles

CCc1nc(c([nH]1)C#N)C#N

Isomeric Smiles

c1(c(nc([nH]1)CC)C#N)C#N

Calculated Properties

JChem

Acid pKa

8.601321

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.69611824

LogD (pH = 7.4)

0.67326075

Log P

0.6964202

Molar Refractivity

39.0291

Polarizability

14.449988

Polar Surface Area

76.26

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