Molecule

ID:75643

General Information

Structure

Molecular Formula

C₁₀H₇BrN₂

Molecular Mass

235.07998

Exact Mass

233.97926023

Charge

0

InChI

InChI=1S/C10H7BrN2/c11-9-6-12-7-13-10(9)8-4-2-1-3-5-8/h1-7H

InChIKey

SDPYFZLDWYNXJF-UHFFFAOYSA-N

Canonic Smiles

Brc1cncnc1c1ccccc1

Isomeric Smiles

n1c(c(cnc1)Br)c1ccccc1

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.851525

LogD (pH = 7.4)

2.8515632

Log P

2.8515637

Molar Refractivity

55.1093

Polarizability

22.17876

Polar Surface Area

25.78

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