Molecule

ID:98591

General Information

Structure

Molecular Formula

C₆H₅BrFN

Molecular Mass

190.0130032

Exact Mass

188.95893939

Charge

0

InChI

InChI=1S/C6H5BrFN/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H2

InChIKey

IUJPAAPIEURDEZ-UHFFFAOYSA-N

Canonic Smiles

BrCc1ccc(nc1)F

Isomeric Smiles

n1c(ccc(c1)CBr)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.0649433

LogD (pH = 7.4)

2.0649433

Log P

2.0649433

Molar Refractivity

37.9826

Polarizability

13.867354

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