Molecule

ID:96993

General Information

Structure

Molecular Formula

C₆H₆BrFN₂

Molecular Mass

205.0276432

Exact Mass

203.96983842

Charge

0

InChI

InChI=1S/C6H6BrFN2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H,9-10H2

InChIKey

YBLXQYZEQJKJPX-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(c(c1N)F)N

Isomeric Smiles

Nc1c(c(c(cc1)Br)N)F

Calculated Properties

JChem

Acid pKa

17.200386

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.2261068

LogD (pH = 7.4)

1.2268391

Log P

1.2268485

Molar Refractivity

43.298

Polarizability

15.310674

Polar Surface Area

52.04

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