Molecule

ID:69308

General Information

Structure

MolImage

Molecular Formula

C₄H₃BrOS

Molecular Mass

179.03502

Exact Mass

177.90879772

Charge

0

InChI

InChI=1S/C4H3BrOS/c5-3-1-2-4(6)7-3/h1-2,6H

InChIKey

JAKVDAWKIXMPHZ-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(s1)Br

Isomeric Smiles

c1(ccc(s1)Br)O

Calculated Properties

JChem

Acid pKa

6.223744

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.4789605

LogD (pH = 7.4)

1.5494345

Log P

2.550867

Molar Refractivity

31.0873

Polarizability

12.700402

Polar Surface Area

20.23

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity