Molecule

ID:52807

General Information

Structure

MolImage

Molecular Formula

C₉H₅BrClN

Molecular Mass

242.4997

Exact Mass

240.92938885

Charge

0

InChI

InChI=1S/C9H5BrClN/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H

InChIKey

RWWUFTQVKMNRQN-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2ccccc2nc1Cl

Isomeric Smiles

n1c(c(cc2ccccc12)Br)Cl

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.7238748

LogD (pH = 7.4)

3.723875

Log P

3.723875

Molar Refractivity

53.4682

Polarizability

21.615215

Polar Surface Area

12.89

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