Molecule

ID:38326

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂BrNO₂

Molecular Mass

258.11178

Exact Mass

257.00514063

Charge

0

InChI

InChI=1S/C10H12BrNO2/c11-9-7-8(13)1-2-10(9)12-3-5-14-6-4-12/h1-2,7,13H,3-6H2

InChIKey

OIXJLMWIJIIKRF-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)Br)N1CCOCC1

Isomeric Smiles

c1(cc(c(cc1)N1CCOCC1)Br)O

Calculated Properties

JChem

Acid pKa

9.663256

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.3279464

LogD (pH = 7.4)

2.325626

Log P

2.3279765

Molar Refractivity

59.1648

Polarizability

22.264505

Polar Surface Area

32.7

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