Molecule

ID:66886

General Information

Structure

MolImage

Molecular Formula

C₇H₈BrN₃

Molecular Mass

214.06252

Exact Mass

212.99015927

Charge

0

InChI

InChI=1S/C7H8BrN3/c8-6-4-9-7(10-5-6)11-2-1-3-11/h4-5H,1-3H2

InChIKey

OOQMJOASAODMEW-UHFFFAOYSA-N

Canonic Smiles

Brc1cnc(nc1)N1CCC1

Isomeric Smiles

c1(ncc(cn1)Br)N1CCC1

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.4935521

LogD (pH = 7.4)

1.4937502

Log P

1.4937527

Molar Refractivity

47.6161

Polarizability

17.387789

Polar Surface Area

29.02

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