Molecule

ID:1324

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₄BrNO₂

Molecular Mass

260.12766

Exact Mass

259.02079069

Charge

0

InChI

InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

InChIKey

YMHOBZXQZVXHBM-UHFFFAOYSA-N

Canonic Smiles

NCCc1cc(OC)c(cc1OC)Br

Isomeric Smiles

Brc1c(OC)cc(CCN)c(OC)c1

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.1619713

LogD (pH = 7.4)

-0.36834362

Log P

1.8410856

Molar Refractivity

59.8356

Polarizability

23.302355

Polar Surface Area

44.48

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.99

LOG S

-3.12

Solubility (Water)

1.99e-01 g/l

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