Molecule

ID:67761

General Information

Structure

MolImage

Molecular Formula

C₉H₅BrClN

Molecular Mass

242.4997

Exact Mass

240.92938885

Charge

0

InChI

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

InChIKey

IVPHNMMNLBTDRQ-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)nccc2Br

Isomeric Smiles

n1ccc(c2ccc(cc12)Cl)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.503237

LogD (pH = 7.4)

3.503692

Log P

3.5036979

Molar Refractivity

52.4069

Polarizability

21.541327

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