Molecule

ID:52688

General Information

Structure

Molecular Formula

C₉H₁₂BrN

Molecular Mass

214.10228

Exact Mass

213.01531139

Charge

0

InChI

InChI=1S/C9H12BrN/c1-9(2,3)8-5-4-7(10)6-11-8/h4-6H,1-3H3

InChIKey

HAJSOFXLKFWERP-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(nc1)C(C)(C)C

Isomeric Smiles

c1(cnc(cc1)C(C)(C)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.4501114

LogD (pH = 7.4)

3.4551678

Log P

3.4552326

Molar Refractivity

49.8178

Polarizability

19.462776

Polar Surface Area

12.89

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