Molecule

ID:118837

General Information

Structure

MolImage

Molecular Formula

C₁₀H₈BrN

Molecular Mass

222.08122

Exact Mass

220.98401126

Charge

0

InChI

InChI=1S/C10H8BrN/c1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2-6H,1H3

InChIKey

XBZQSJLYRMZRSZ-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)c(C)ccn2

Isomeric Smiles

c12c(nccc2C)ccc(c1)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.3832436

LogD (pH = 7.4)

3.4126847

Log P

3.4130745

Molar Refractivity

52.6433

Polarizability

21.366394

Polar Surface Area

12.89

Rotatable Bonds

0

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