Molecule

ID:37068

General Information

Structure

MolImage

Molecular Formula

C₅H₇NO₃

Molecular Mass

129.11398

Exact Mass

129.04259309

Charge

0

InChI

InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3

InChIKey

VHMFUIWQKYCNMG-UHFFFAOYSA-N

Canonic Smiles

ON=C(C(=O)C)C(=O)C

Isomeric Smiles

CC(=O)C(=NO)C(=O)C

Calculated Properties

JChem

Acid pKa

1.6006707

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-1.6700374

LogD (pH = 7.4)

-1.6820446

Log P

0.6941989

Molar Refractivity

30.7085

Polarizability

11.618525

Polar Surface Area

66.73

Rotatable Bonds

2

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