Molecule

ID:58459

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrNO₂S

Molecular Mass

234.07046

Exact Mass

232.91461137

Charge

0

InChI

InChI=1S/C6H4BrNO2S/c7-5-2-1-4(11)3-6(5)8(9)10/h1-3,11H

InChIKey

ISRPRXLDLXKKDM-UHFFFAOYSA-N

Canonic Smiles

Sc1ccc(c(c1)[N+](=O)[O-])Br

Isomeric Smiles

c1cc(c(cc1S)[N+](=O)[O-])Br

Calculated Properties

JChem

Acid pKa

4.7482333

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.0359688

LogD (pH = 7.4)

1.373081

Log P

2.7751899

Molar Refractivity

49.0153

Polarizability

18.21783

Polar Surface Area

45.82

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