Molecule

ID:25678

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₂O₃

Molecular Mass

216.23258

Exact Mass

216.07864424

Charge

0

InChI

InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)

InChIKey

HMIVVAPMRQMNAK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(Oc1ccc2c(c1)cccc2)C

Isomeric Smiles

C(=O)(C(Oc1cc2c(cc1)cccc2)C)O

Calculated Properties

JChem

Acid pKa

4.0272193

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.3684318

LogD (pH = 7.4)

-0.2914511

Log P

2.8517988

Molar Refractivity

59.5499

Polarizability

24.544779

Polar Surface Area

46.53

Rotatable Bonds

3

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