Molecule

ID:69127

General Information

Structure

MolImage

Molecular Formula

C₇H₇BrClN

Molecular Mass

220.49418

Exact Mass

218.94503891

Charge

0

InChI

InChI=1S/C7H7BrClN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2

InChIKey

PCLLJCFJFOBGDE-UHFFFAOYSA-N

Canonic Smiles

NCc1cc(Br)ccc1Cl

Isomeric Smiles

NCc1c(ccc(c1)Br)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.4607682

LogD (pH = 7.4)

0.7672012

Log P

2.4718115

Molar Refractivity

46.959

Polarizability

18.390696

Polar Surface Area

26.02

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