Molecule

ID:63208

General Information

Structure

MolImage

Molecular Formula

C₅H₆N₂O

Molecular Mass

110.11394

Exact Mass

110.04801282

Charge

0

InChI

InChI=1S/C5H6N2O/c8-4-5-1-2-6-7-3-5/h1-3,8H,4H2

InChIKey

GXWAGVFGTPTYAO-UHFFFAOYSA-N

Canonic Smiles

OCc1ccnnc1

Isomeric Smiles

c1c(cnnc1)CO

Calculated Properties

JChem

Acid pKa

14.424633

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.99176264

LogD (pH = 7.4)

-0.9915491

Log P

-0.99154633

Molar Refractivity

30.5803

Polarizability

11.015653

Polar Surface Area

46.01

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