Molecule

ID:65078

General Information

Structure

MolImage

Molecular Formula

C₉H₅BrClN

Molecular Mass

242.4997

Exact Mass

240.92938885

Charge

0

InChI

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

InChIKey

VOAHGGQULSSGQW-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)ccnc2Cl

Isomeric Smiles

c1c(cc2c(c1)c(ncc2)Cl)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.3380008

LogD (pH = 7.4)

3.3380244

Log P

3.3380246

Molar Refractivity

53.8402

Polarizability

21.596077

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