Molecule

ID:76711

General Information

Structure

MolImage

Molecular Formula

C₅H₇BrN₂

Molecular Mass

175.02648

Exact Mass

173.97926023

Charge

0

InChI

InChI=1S/C5H7BrN2/c1-4-3-7-5(6)8(4)2/h3H,1-2H3

InChIKey

CQONRJOUCSSFLX-UHFFFAOYSA-N

Canonic Smiles

Cn1c(Br)ncc1C

Isomeric Smiles

n1c(n(c(c1)C)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.1977773

LogD (pH = 7.4)

1.339851

Log P

1.3420804

Molar Refractivity

36.684

Polarizability

13.684207

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