Molecule

ID:48645

General Information

Structure

Molecular Formula

C₉H₁₃BrN₂

Molecular Mass

229.11692

Exact Mass

228.02621043

Charge

0

InChI

InChI=1S/C9H13BrN2/c1-3-12(4-2)9-6-5-8(10)7-11-9/h5-7H,3-4H2,1-2H3

InChIKey

AUNKEVOLCMQTEY-UHFFFAOYSA-N

Canonic Smiles

CCN(c1ccc(cn1)Br)CC

Isomeric Smiles

n1c(N(CC)CC)ccc(c1)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.8834639

LogD (pH = 7.4)

2.939674

Log P

2.9404433

Molar Refractivity

55.7632

Polarizability

20.702627

Polar Surface Area

16.13

Rotatable Bonds

3

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