Molecule

ID:98653

General Information

Structure

Molecular Formula

C₇H₅BrFNO

Molecular Mass

218.0231032

Exact Mass

216.95385401

Charge

0

InChI

InChI=1S/C7H5BrFNO/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H2,10,11)

InChIKey

OCKACIBALIJPNT-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(c(c1)C(=O)N)Br

Isomeric Smiles

NC(=O)c1c(ccc(c1)F)Br

Calculated Properties

JChem

Acid pKa

12.601898

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7353407

LogD (pH = 7.4)

1.7353431

Log P

1.7353407

Molar Refractivity

42.9756

Polarizability

15.929355

Polar Surface Area

43.09

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