Molecule

ID:28655

General Information

Structure

Molecular Formula

C₈H₆BrNS

Molecular Mass

228.10894

Exact Mass

226.9404322

Charge

0

InChI

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

InChIKey

RTIRHCXJRGZELP-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1ccccc1CBr

Isomeric Smiles

C(=Nc1c(CBr)cccc1)=S

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.7678072

LogD (pH = 7.4)

3.7678084

Log P

3.7678084

Molar Refractivity

55.9713

Polarizability

20.487495

Polar Surface Area

12.36

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