Molecule

ID:63606

General Information

Structure

MolImage

Molecular Formula

C₈H₉BrO₂

Molecular Mass

217.05986

Exact Mass

215.97859153

Charge

0

InChI

InChI=1S/C8H9BrO2/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4,10H,1-2H3

InChIKey

UGZGMKGTJRTCFV-UHFFFAOYSA-N

Canonic Smiles

COc1cc(Br)cc(c1O)C

Isomeric Smiles

c1(c(O)c(OC)cc(Br)c1)C

Calculated Properties

JChem

Acid pKa

9.92384

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.794167

LogD (pH = 7.4)

2.7928934

Log P

2.7941833

Molar Refractivity

47.1661

Polarizability

18.082617

Polar Surface Area

29.46

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