Molecule

ID:70073

General Information

Structure

MolImage

Molecular Formula

C₅H₇N₃O

Molecular Mass

125.12858

Exact Mass

125.05891186

Charge

0

InChI

InChI=1S/C5H7N3O/c1-8-2-4(5(6)9)7-3-8/h2-3H,1H3,(H2,6,9)

InChIKey

AWDCMXSTPBEJMX-UHFFFAOYSA-N

Canonic Smiles

Cn1cc(nc1)C(=O)N

Isomeric Smiles

c1nc(cn1C)C(=O)N

Calculated Properties

JChem

Acid pKa

13.957638

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.69006693

LogD (pH = 7.4)

-0.6851213

Log P

-0.6850575

Molar Refractivity

32.6159

Polarizability

11.807412

Polar Surface Area

60.91

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