Molecule

ID:41371

General Information

Structure

Molecular Formula

C₉H₈Cl₂O₃

Molecular Mass

235.06402

Exact Mass

233.98504948

Charge

0

InChI

InChI=1S/C9H8Cl2O3/c1-2-13-9(12)14-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3

InChIKey

FZPDXWVJKNHDOQ-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)Oc1ccc(cc1Cl)Cl

Isomeric Smiles

C(=O)(Oc1c(cc(cc1)Cl)Cl)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.7646952

LogD (pH = 7.4)

3.7646952

Log P

3.7646952

Molar Refractivity

53.1722

Polarizability

21.176966

Polar Surface Area

35.53

Rotatable Bonds

4

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