Molecule

ID:64330

General Information

Structure

MolImage

Molecular Formula

C₈H₇BrN₂

Molecular Mass

211.05858

Exact Mass

209.97926023

Charge

0

InChI

InChI=1S/C8H7BrN2/c1-11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3

InChIKey

RMCHMXPTUMFFBZ-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)cnn2C

Isomeric Smiles

n1n(c2c(c1)cc(cc2)Br)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.1887226

LogD (pH = 7.4)

2.1887362

Log P

2.1887364

Molar Refractivity

58.9119

Polarizability

19.111366

Polar Surface Area

17.82

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