Molecule

ID:52270

General Information

Structure

Molecular Formula

C₈H₆BrNS

Molecular Mass

228.10894

Exact Mass

226.9404322

Charge

0

InChI

InChI=1S/C8H6BrNS/c9-8-4-2-1-3-7(8)5-11-6-10/h1-4H,5H2

InChIKey

DCSKEFAAWTZQNJ-UHFFFAOYSA-N

Canonic Smiles

N#CSCc1ccccc1Br

Isomeric Smiles

C(c1c(cccc1)Br)SC#N

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.2822099

LogD (pH = 7.4)

3.2822099

Log P

3.2822099

Molar Refractivity

52.2828

Polarizability

19.735619

Polar Surface Area

23.79

Rotatable Bonds

2

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