Molecule

ID:15510

General Information

Structure

MolImage

Molecular Formula

C₉H₇BrN₂

Molecular Mass

223.06928

Exact Mass

221.97926023

Charge

0

InChI

InChI=1S/C9H7BrN2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8/h1-6H,(H,11,12)

InChIKey

GCAZXAMCMBEXCC-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)c1c[nH]nc1

Isomeric Smiles

[nH]1ncc(c1)c1ccc(cc1)Br

Calculated Properties

JChem

Acid pKa

14.60193

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.6933248

LogD (pH = 7.4)

2.6934068

Log P

2.6934078

Molar Refractivity

52.5044

Polarizability

20.769468

Polar Surface Area

28.68

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