Molecule

ID:71272

General Information

Structure

Molecular Formula

C₁₁H₇BrFN

Molecular Mass

252.0823832

Exact Mass

250.97458945

Charge

0

InChI

InChI=1S/C11H7BrFN/c12-9-3-6-11(14-7-9)8-1-4-10(13)5-2-8/h1-7H

InChIKey

HHIUIEAVRHPVNY-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1)c1ccc(cn1)Br

Isomeric Smiles

n1c(c2ccc(cc2)F)ccc(c1)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.6993346

LogD (pH = 7.4)

3.700094

Log P

3.7001035

Molar Refractivity

56.5045

Polarizability

22.757494

Polar Surface Area

12.89

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