Molecule

ID:68071

General Information

Structure

MolImage

Molecular Formula

C₅H₉N₃O

Molecular Mass

127.14446

Exact Mass

127.07456192

Charge

0

InChI

InChI=1S/C5H9N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,9H,3-4,6H2

InChIKey

IHQRJCVJAUKIEP-UHFFFAOYSA-N

Canonic Smiles

OCCn1nccc1N

Isomeric Smiles

n1(nccc1N)CCO

Calculated Properties

JChem

Acid pKa

15.392223

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-1.0322096

LogD (pH = 7.4)

-1.0286763

Log P

-1.0286311

Molar Refractivity

45.2074

Polarizability

12.533239

Polar Surface Area

64.07

Rotatable Bonds

2

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