Molecule

ID:70770

General Information

Structure

MolImage

Molecular Formula

C₄H₂BrNO₃

Molecular Mass

191.96758

Exact Mass

190.92180493

Charge

0

InChI

InChI=1S/C4H2BrNO3/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)

InChIKey

KJBUGQHOPFBVOK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cnc(o1)Br

Isomeric Smiles

o1c(ncc1C(=O)O)Br

Calculated Properties

JChem

Acid pKa

2.9487636

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.952253

LogD (pH = 7.4)

-2.9235787

Log P

0.5567883

Molar Refractivity

31.5259

Polarizability

12.178841

Polar Surface Area

63.33

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