Molecule

ID:68779

General Information

Structure

Molecular Formula

C₈H₃F₂NO

Molecular Mass

167.1123264

Exact Mass

167.01827016

Charge

0

InChI

InChI=1S/C8H3F2NO/c9-7-1-5(4-12)2-8(10)6(7)3-11/h1-2,4H

InChIKey

TUOLCSUKMUVDOE-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc(F)c(c(c1)F)C#N

Isomeric Smiles

C(#N)c1c(cc(cc1F)C=O)F

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.8272482

LogD (pH = 7.4)

1.8272482

Log P

1.8272482

Molar Refractivity

38.7964

Polarizability

13.582276

Polar Surface Area

40.86

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