Molecule

ID:101078

General Information

Structure

MolImage

Molecular Formula

C₅H₈N₂O

Molecular Mass

112.12982

Exact Mass

112.06366289

Charge

0

InChI

InChI=1S/C5H8N2O/c1-7-2-5(3-8)6-4-7/h2,4,8H,3H2,1H3

InChIKey

NLEAEGDBKRBJAP-UHFFFAOYSA-N

Canonic Smiles

Cn1cc(nc1)CO

Isomeric Smiles

n1c(cn(c1)C)CO

Calculated Properties

JChem

Acid pKa

14.2397175

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.0413473

LogD (pH = 7.4)

-0.618496

Log P

-0.60742605

Molar Refractivity

30.2032

Polarizability

11.37842

Polar Surface Area

38.05

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