Molecule

ID:118554

General Information

Structure

MolImage

Molecular Formula

C₆H₈N₂O

Molecular Mass

124.14052

Exact Mass

124.06366289

Charge

0

InChI

InChI=1S/C6H8N2O/c7-6-3-5(8-9-6)4-1-2-4/h3-4H,1-2,7H2

InChIKey

HAFQCGUIQVGCKG-UHFFFAOYSA-N

Canonic Smiles

Nc1onc(c1)C1CC1

Isomeric Smiles

c1c(noc1N)C1CC1

Calculated Properties

JChem

Acid pKa

15.98941

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.50879115

LogD (pH = 7.4)

0.50931597

Log P

0.50932264

Molar Refractivity

33.4444

Polarizability

12.197809

Polar Surface Area

52.05

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