Molecule

ID:59903

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₂O₃

Molecular Mass

204.22188

Exact Mass

204.07864424

Charge

0

InChI

InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3

InChIKey

GQJVOVBBBZRUBH-UHFFFAOYSA-N

Canonic Smiles

CCCc1cc(=O)oc2c1ccc(c2)O

Isomeric Smiles

c12oc(=O)cc(c1ccc(c2)O)CCC

Calculated Properties

JChem

Acid pKa

7.7900023

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.6661186

LogD (pH = 7.4)

2.5210283

Log P

2.6683261

Molar Refractivity

57.0135

Polarizability

21.825396

Polar Surface Area

46.53

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

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Molecule Details

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References

Bioactivity