Molecule

ID:118564

General Information

Structure

Molecular Formula

C₅H₆N₂O

Molecular Mass

110.11394

Exact Mass

110.04801282

Charge

0

InChI

InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)

InChIKey

SHLJOANTPJWIHS-UHFFFAOYSA-N

Canonic Smiles

Cc1cnc[nH]c1=O

Isomeric Smiles

c1(c(=O)[nH]cnc1)C

Calculated Properties

JChem

Acid pKa

11.704887

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.16239156

LogD (pH = 7.4)

-0.16225325

Log P

-0.16223218

Molar Refractivity

29.2163

Polarizability

10.928121

Polar Surface Area

41.46

Rotatable Bonds

0

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