Molecule

ID:61772

General Information

Structure

MolImage

Molecular Formula

C₄H₅NO₃

Molecular Mass

115.0874

Exact Mass

115.02694303

Charge

0

InChI

InChI=1S/C4H5NO3/c6-5(7)1-4-2-8-3-4/h1H,2-3H2

InChIKey

YYPAYWPSPJDUBG-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)C=C1COC1

Isomeric Smiles

O1CC(=C[N+](=O)[O-])C1

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-0.23633343

LogD (pH = 7.4)

-0.23633343

Log P

-0.23633343

Molar Refractivity

25.2704

Polarizability

9.864193

Polar Surface Area

52.37

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

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Molecule Details

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References

Bioactivity