Molecule

ID:68220

General Information

Structure

MolImage

Molecular Formula

C₇H₄BrNS

Molecular Mass

214.08236

Exact Mass

212.92478213

Charge

0

InChI

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

InChIKey

KFDDRUWQFQJGNL-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)ncs2

Isomeric Smiles

s1cnc2c1ccc(c2)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.8821192

LogD (pH = 7.4)

2.8822231

Log P

2.8822243

Molar Refractivity

44.7515

Polarizability

18.384933

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

No Data Available

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Molecule Details

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References

Bioactivity