Molecule

ID:64355

General Information

Structure

Molecular Formula

C₅H₇BrN₂

Molecular Mass

175.02648

Exact Mass

173.97926023

Charge

0

InChI

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

InChIKey

MGDIZQXZNAILTO-UHFFFAOYSA-N

Canonic Smiles

Cc1nn(c(c1)Br)C

Isomeric Smiles

c1(n(nc(c1)C)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.0011497

LogD (pH = 7.4)

1.0015787

Log P

1.0015842

Molar Refractivity

46.9577

Polarizability

13.6273

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