Molecule

ID:8802

General Information

Structure

Molecular Formula

C₁₃H₁₁BrO

Molecular Mass

263.12984

Exact Mass

261.99932697

Charge

0

InChI

InChI=1S/C13H11BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H

InChIKey

WTIWDBNPPSHSCB-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)C(c1ccccc1)O

Isomeric Smiles

Brc1ccc(cc1)C(c1ccccc1)O

Calculated Properties

JChem

Acid pKa

13.717482

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

3.758889

LogD (pH = 7.4)

3.7588887

Log P

3.758889

Molar Refractivity

64.7795

Polarizability

25.061508

Polar Surface Area

20.23

Rotatable Bonds

2

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