Molecule

ID:7048

General Information

Structure

Molecular Formula

C₈H₉ClO₂

Molecular Mass

172.60886

Exact Mass

172.02910721

Charge

0

InChI

InChI=1S/C8H9ClO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3

InChIKey

OACCRGFGCIQFNR-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(c(c1)OC)Cl

Isomeric Smiles

c1cc(c(cc1OC)OC)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.2619479

LogD (pH = 7.4)

2.2619479

Log P

2.2619479

Molar Refractivity

43.7892

Polarizability

17.262793

Polar Surface Area

18.46

Rotatable Bonds

2

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