Molecule

ID:10271

General Information

Structure

Molecular Formula

C₉H₅F₂NO

Molecular Mass

181.1389064

Exact Mass

181.03392023

Charge

0

InChI

InChI=1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H

InChIKey

SAHZBEXDVFZMLO-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1F)c1ccno1

Isomeric Smiles

c1cnoc1c1ccc(c(c1)F)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.1904192

LogD (pH = 7.4)

2.1904216

Log P

2.1904216

Molar Refractivity

42.9465

Polarizability

16.637178

Polar Surface Area

26.03

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