Molecule

ID:41339

General Information

Structure

MolImage

Molecular Formula

C₄H₉NO₃

Molecular Mass

119.11916

Exact Mass

119.05824315

Charge

0

InChI

InChI=1S/C4H9NO3/c1-3-8-4(6)5-7-2/h3H2,1-2H3,(H,5,6)

InChIKey

YBURKGRQNJPCSW-UHFFFAOYSA-N

Canonic Smiles

CONC(=O)OCC

Isomeric Smiles

C(=O)(NOC)OCC

Calculated Properties

JChem

Acid pKa

8.433875

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.32014194

LogD (pH = 7.4)

0.28672674

Log P

0.32058975

Molar Refractivity

27.085

Polarizability

10.810944

Polar Surface Area

47.56

Rotatable Bonds

3

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