Molecule

ID:86161

General Information

Structure

Molecular Formula

C₄H₃N₃O₂

Molecular Mass

125.08552

Exact Mass

125.02252635

Charge

0

InChI

InChI=1S/C4H3N3O2/c5-1-2-8-4-7-6-3-9-4/h3H,2H2

InChIKey

BPPGYBAWLCOZTA-UHFFFAOYSA-N

Canonic Smiles

C(C#N)Oc1nnco1

Isomeric Smiles

n1c(ocn1)OCC#N

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

-0.9828035

LogD (pH = 7.4)

-0.9828035

Log P

-0.9828035

Molar Refractivity

27.984

Polarizability

9.884163

Polar Surface Area

71.94

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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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