Molecule

ID:116126

General Information

Structure

Molecular Formula

C₂H₃N₃O

Molecular Mass

85.06472

Exact Mass

85.02761173

Charge

0

InChI

InChI=1S/C2H3N3O/c3-2-5-4-1-6-2/h1H,(H2,3,5)

InChIKey

APKZPKINPXTSNL-UHFFFAOYSA-N

Canonic Smiles

Nc1nnco1

Isomeric Smiles

c1(nnco1)N

Calculated Properties

JChem

Acid pKa

11.715347

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.1899908

LogD (pH = 7.4)

-1.1900102

Log P

-1.1899904

Molar Refractivity

21.1573

Polarizability

6.7441244

Polar Surface Area

64.94

Rotatable Bonds

0

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