Molecule

ID:89418

General Information

Structure

Molecular Formula

C₈H₁₆N₄

Molecular Mass

168.23944

Exact Mass

168.13749653

Charge

0

InChI

InChI=1S/C8H16N4/c9-11-10-5-4-8-12-6-2-1-3-7-12/h1-8H2

InChIKey

COOBGDQALSJAEW-UHFFFAOYSA-N

Canonic Smiles

[N-]=[N+]=NCCCN1CCCCC1

Isomeric Smiles

N(=[N+]=[N-])CCCN1CCCCC1

Calculated Properties

JChem

Acid pKa

4.641929

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-2.2724283

LogD (pH = 7.4)

-1.077363

Log P

-1.4442068

Molar Refractivity

49.5803

Polarizability

18.52036

Polar Surface Area

32.67

Rotatable Bonds

4

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