Molecule

ID:69414

General Information

Structure

MolImage

Molecular Formula

C₇H₄BrClO₂

Molecular Mass

235.46246

Exact Mass

233.90831905

Charge

0

InChI

InChI=1S/C7H4BrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)

InChIKey

LNURMIDMOXCNEH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cccc(c1Cl)Br

Isomeric Smiles

C(=O)(c1c(c(ccc1)Br)Cl)O

Calculated Properties

JChem

Acid pKa

2.946861

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.4928723

LogD (pH = 7.4)

-0.4769436

Log P

3.003626

Molar Refractivity

45.7418

Polarizability

17.624018

Polar Surface Area

37.3

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity