Molecule

ID:64086

General Information

Structure

Molecular Formula

C₄H₄F₃NO₂

Molecular Mass

155.0752696

Exact Mass

155.01941303

Charge

0

InChI

InChI=1S/C4H4F3NO2/c1-10-3(9)2(8)4(5,6)7/h8H,1H3

InChIKey

VXRKQIZTMTZQNL-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(=N)C(F)(F)F

Isomeric Smiles

C(C(=N)C(=O)OC)(F)(F)F

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.5900912

LogD (pH = 7.4)

1.5900915

Log P

1.5900915

Molar Refractivity

36.241

Polarizability

9.513259

Polar Surface Area

50.15

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