Molecule

ID:127361

General Information

Structure

Molecular Formula

C₁₂H₁₂O₄

Molecular Mass

220.22128

Exact Mass

220.07355886

Charge

0

InChI

InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

InChIKey

RGTSAUBIQAKKLC-UHFFFAOYSA-N

Canonic Smiles

COc1cc2oc(C)cc(=O)c2c(c1C)O

Isomeric Smiles

O=c1c2c(O)c(c(OC)cc2oc(c1)C)C

Calculated Properties

JChem

Acid pKa

8.971164

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

2.5735924

LogD (pH = 7.4)

2.562322

Log P

2.573738

Molar Refractivity

60.5925

Polarizability

22.365498

Polar Surface Area

55.76

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity