Molecule

ID:68265

General Information

Structure

MolImage

Molecular Formula

C₆H₇BrN₂

Molecular Mass

187.03718

Exact Mass

185.97926023

Charge

0

InChI

InChI=1S/C6H7BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H,4,8H2

InChIKey

ZIIMDWQEXYZSMZ-UHFFFAOYSA-N

Canonic Smiles

NCc1cc(Br)ccn1

Isomeric Smiles

C(N)c1cc(ccn1)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.9520427

LogD (pH = 7.4)

-0.34204295

Log P

0.73156637

Molar Refractivity

39.4751

Polarizability

15.605276

Polar Surface Area

38.91

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