Molecule

ID:64078

General Information

Structure

MolImage

Molecular Formula

C₆H₁₁N₃O₂

Molecular Mass

157.17044

Exact Mass

157.08512661

Charge

0

InChI

InChI=1S/C6H11N3O2/c7-9-8-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)

InChIKey

JCORXJUUSVCJEP-UHFFFAOYSA-N

Canonic Smiles

[N-]=[N+]=NCCCCCC(=O)O

Isomeric Smiles

C(CCCN=[N+]=[N-])CC(=O)O

Calculated Properties

JChem

Acid pKa

4.171763

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-0.10328978

LogD (pH = 7.4)

-1.8639294

Log P

1.194562

Molar Refractivity

39.2948

Polarizability

14.660101

Polar Surface Area

66.73

Rotatable Bonds

6

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