Molecule

ID:111743

General Information

Structure

MolImage

Molecular Formula

C₆H₈N₂O₃

Molecular Mass

156.13932

Exact Mass

156.05349213

Charge

0

InChI

InChI=1S/C6H8N2O3/c9-6-4(7-10)2-1-3-5(6)8-11/h10-11H,1-3H2

InChIKey

MLAWCOBYMMKWMA-UHFFFAOYSA-N

Canonic Smiles

O/N=C/1\CCC/C(=N/O)/C1=O

Isomeric Smiles

O/N=C\1/CCC/C(=N\O)/C1=O

Calculated Properties

JChem

Acid pKa

9.240715

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

1.1963773

LogD (pH = 7.4)

1.1902587

Log P

1.1964558

Molar Refractivity

37.3808

Polarizability

14.094244

Polar Surface Area

82.25

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity