Molecule

ID:58290

General Information

Structure

MolImage

Molecular Formula

C₅H₇N₃O

Molecular Mass

125.12858

Exact Mass

125.05891186

Charge

0

InChI

InChI=1S/C5H7N3O/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2,(H2,6,7,8)

InChIKey

DSWVOJBJENHSDX-UHFFFAOYSA-N

Canonic Smiles

Nc1onc(n1)C1CC1

Isomeric Smiles

n1c(noc1N)C1CC1

Calculated Properties

JChem

Acid pKa

11.814097

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.9279342

LogD (pH = 7.4)

0.9279227

Log P

0.9279388

Molar Refractivity

32.8714

Polarizability

11.384485

Polar Surface Area

64.94

Rotatable Bonds

1

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