Molecule

ID:80574

General Information

Structure

MolImage

Molecular Formula

C₁₀H₇BrS

Molecular Mass

239.13158

Exact Mass

237.94518322

Charge

0

InChI

InChI=1S/C10H7BrS/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H

InChIKey

RVCTZBRMQZWVDA-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(s1)c1ccccc1

Isomeric Smiles

s1c(ccc1Br)c1ccccc1

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

4.332368

LogD (pH = 7.4)

4.332368

Log P

4.332368

Molar Refractivity

54.8668

Polarizability

22.644384

Polar Surface Area

0.0

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