Molecule

ID:70787

General Information

Structure

MolImage

Molecular Formula

C₁₁H₈BrN

Molecular Mass

234.09192

Exact Mass

232.98401126

Charge

0

InChI

InChI=1S/C11H8BrN/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H

InChIKey

TVOAXRDXTGCPBB-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cn1)c1ccccc1

Isomeric Smiles

c1(ccc(cn1)c1ccccc1)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.377058

LogD (pH = 7.4)

3.3770733

Log P

3.3770733

Molar Refractivity

57.5023

Polarizability

23.084366

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