Molecule

ID:97032

General Information

Structure

Molecular Formula

C₇H₇BrFN

Molecular Mass

204.0395832

Exact Mass

202.97458945

Charge

0

InChI

InChI=1S/C7H7BrFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3

InChIKey

TVGJGCSBDAWDTG-UHFFFAOYSA-N

Canonic Smiles

Fc1cc(Br)c(cc1C)N

Isomeric Smiles

Nc1c(cc(c(c1)C)F)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.5679653

LogD (pH = 7.4)

2.5691803

Log P

2.5691957

Molar Refractivity

43.6388

Polarizability

15.851201

Polar Surface Area

26.02

Rotatable Bonds

0

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