Molecule

ID:65422

General Information

Structure

MolImage

Molecular Formula

C₄H₄N₄

Molecular Mass

108.10136

Exact Mass

108.04359615

Charge

0

InChI

InChI=1S/C4H4N4/c5-2-3-1-4(6)8-7-3/h1H,(H3,6,7,8)

InChIKey

CLPXHJRACWYTNN-UHFFFAOYSA-N

Canonic Smiles

Nc1cc(n[nH]1)C#N

Isomeric Smiles

n1[nH]c(cc1C#N)N

Calculated Properties

JChem

Acid pKa

12.485449

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.22032589

LogD (pH = 7.4)

-0.22026294

Log P

-0.22025862

Molar Refractivity

29.0487

Polarizability

10.154372

Polar Surface Area

78.49

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity