Molecule

ID:22255

General Information

Structure

Molecular Formula

C₆H₄BrNS

Molecular Mass

202.07166

Exact Mass

200.92478213

Charge

0

InChI

InChI=1S/C6H4BrNS/c7-5-3-6(1-2-8)9-4-5/h3-4H,1H2

InChIKey

PBIOBPCDJCIIOW-UHFFFAOYSA-N

Canonic Smiles

Brc1cc(sc1)CC#N

Isomeric Smiles

c1(cc(cs1)Br)CC#N

Calculated Properties

JChem

Acid pKa

11.863667

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.3505769

LogD (pH = 7.4)

2.350562

Log P

2.3505769

Molar Refractivity

40.8576

Polarizability

15.471226

Polar Surface Area

23.79

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