Molecule

ID:65147

General Information

Structure

MolImage

Molecular Formula

C₁₀H₈BrN

Molecular Mass

222.08122

Exact Mass

220.98401126

Charge

0

InChI

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

InChIKey

UQKURXKBUHYNAT-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc2c(c1)c(Br)cnc2

Isomeric Smiles

c1c(cc2c(c1)cncc2Br)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.0040312

LogD (pH = 7.4)

3.0269225

Log P

3.027224

Molar Refractivity

53.0153

Polarizability

21.369684

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