Molecule

ID:25759

General Information

Structure

MolImage

Molecular Formula

C₉H₉BrO₃

Molecular Mass

245.06996

Exact Mass

243.97350615

Charge

0

InChI

InChI=1S/C9H9BrO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)

InChIKey

CVTUTWGZPGJAQL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(Oc1cccc(c1)Br)C

Isomeric Smiles

C(=O)(C(Oc1cc(Br)ccc1)C)O

Calculated Properties

JChem

Acid pKa

2.7122076

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.08507624

LogD (pH = 7.4)

-0.8692411

Log P

2.6310747

Molar Refractivity

50.7225

Polarizability

19.985281

Polar Surface Area

46.53

Rotatable Bonds

3

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