Molecule

ID:52820

General Information

Structure

Molecular Formula

C₁₀H₅BrN₂

Molecular Mass

233.0641

Exact Mass

231.96361017

Charge

0

InChI

InChI=1S/C10H5BrN2/c11-9-3-4-13-10-2-1-7(6-12)5-8(9)10/h1-5H

InChIKey

GFHZKMVPIQRHHT-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc2c(c1)c(Br)ccn2

Isomeric Smiles

c1(ccc2c(c1)c(ccn2)Br)C#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.754074

LogD (pH = 7.4)

2.7557282

Log P

2.7557492

Molar Refractivity

53.3237

Polarizability

21.467077

Polar Surface Area

36.68

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