Molecule

ID:63221

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₂O

Molecular Mass

122.12464

Exact Mass

122.04801282

Charge

0

InChI

InChI=1S/C6H6N2O/c1-5(9)6-3-2-4-7-8-6/h2-4H,1H3

InChIKey

FTSKLNSVINAQGJ-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cccnn1

Isomeric Smiles

n1c(C(=O)C)cccn1

Calculated Properties

JChem

Acid pKa

14.372772

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-0.28070238

LogD (pH = 7.4)

-0.2806988

Log P

-0.28069872

Molar Refractivity

33.7952

Polarizability

12.300678

Polar Surface Area

42.85

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

No Data Available

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Molecule Details

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References

Bioactivity