Molecule

ID:128282

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₆BrNO₂

Molecular Mass

274.15424

Exact Mass

273.03644076

Charge

0

InChI

InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-9(12)11(15-3)6-10(8)14-2/h5-7H,4,13H2,1-3H3

InChIKey

YFSLPSITQIUFQK-UHFFFAOYSA-N

Canonic Smiles

COc1cc(OC)c(cc1CC(N)C)Br

Isomeric Smiles

Brc1cc(c(OC)cc1OC)CC(N)C

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.75895613

LogD (pH = 7.4)

-0.1661424

Log P

2.2576606

Molar Refractivity

64.2544

Polarizability

25.121836

Polar Surface Area

44.48

Rotatable Bonds

4

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity