Molecule

ID:65995

General Information

Structure

MolImage

Molecular Formula

C₄H₅NO₃

Molecular Mass

115.0874

Exact Mass

115.02694303

Charge

0

InChI

InChI=1S/C4H5NO3/c1-5-3(6)2-8-4(5)7/h2H2,1H3

InChIKey

SHZGPUUYVAWLLN-UHFFFAOYSA-N

Canonic Smiles

CN1C(=O)COC1=O

Isomeric Smiles

N1(C(=O)OCC1=O)C

Calculated Properties

JChem

Acid pKa

12.4664755

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

-0.49738383

LogD (pH = 7.4)

-0.49738753

Log P

-0.4973838

Molar Refractivity

23.993

Polarizability

9.529729

Polar Surface Area

46.61

Rotatable Bonds

0

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