Molecule

ID:64075

General Information

Structure

Molecular Formula

C₄H₇N₃O₂

Molecular Mass

129.11728

Exact Mass

129.05382648

Charge

0

InChI

InChI=1S/C4H7N3O2/c5-7-6-3-1-2-4(8)9/h1-3H2,(H,8,9)

InChIKey

WAGMYTXJRVPMGW-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.9477098

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-1.2693335

LogD (pH = 7.4)

-2.9483902

Log P

0.3054246

Molar Refractivity

30.0928

Polarizability

11.043812

Polar Surface Area

66.73

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