Molecule

ID:87249

General Information

Structure

Molecular Formula

C₇H₄BrNS

Molecular Mass

214.08236

Exact Mass

212.92478213

Charge

0

InChI

InChI=1S/C7H4BrNS/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H

InChIKey

KAIWLFPPQNJAHO-UHFFFAOYSA-N

Canonic Smiles

Brc1csc2c1cccn2

Isomeric Smiles

n1c2c(ccc1)c(cs2)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.7677417

LogD (pH = 7.4)

2.767812

Log P

2.767813

Molar Refractivity

44.8166

Polarizability

17.762869

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