Molecule

ID:58619

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₂O₃

Molecular Mass

192.21118

Exact Mass

192.07864424

Charge

0

InChI

InChI=1S/C11H12O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3

InChIKey

PVCFQGTUBKQIMH-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)C(=O)CC(=O)C

Isomeric Smiles

c1c(ccc(c1)C(=O)CC(=O)C)OC

Calculated Properties

JChem

Acid pKa

8.982641

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.5949333

LogD (pH = 7.4)

1.5838755

Log P

1.5950761

Molar Refractivity

52.8192

Polarizability

20.339048

Polar Surface Area

43.37

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