Molecule

ID:65907

General Information

Structure

MolImage

Molecular Formula

C₅H₈N₂O₂

Molecular Mass

128.12922

Exact Mass

128.05857751

Charge

0

InChI

InChI=1S/C5H8N2O2/c1-2-9-5(8)4(7)3-6/h4H,2,7H2,1H3

InChIKey

JYGRVMQGWVVHJE-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C(C#N)N

Isomeric Smiles

O(C(=O)C(N)C#N)CC

Calculated Properties

JChem

Acid pKa

15.412994

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.5996822

LogD (pH = 7.4)

-0.5925977

Log P

-0.59250665

Molar Refractivity

30.4805

Polarizability

12.141806

Polar Surface Area

76.11

Rotatable Bonds

3

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