Molecule

ID:40786

General Information

Structure

Molecular Formula

C₁₀H₁₂O₃

Molecular Mass

180.20048

Exact Mass

180.07864424

Charge

0

InChI

InChI=1S/C10H12O3/c1-7(11)8(2)13-10-6-4-3-5-9(10)12/h3-6,8,12H,1-2H3

InChIKey

AIWPGYYOUHWHRH-UHFFFAOYSA-N

Canonic Smiles

CC(=O)C(Oc1ccccc1O)C

Isomeric Smiles

O(c1c(O)cccc1)C(C(=O)C)C

Calculated Properties

JChem

Acid pKa

9.918364

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.8883659

LogD (pH = 7.4)

1.8870765

Log P

1.8883823

Molar Refractivity

48.6317

Polarizability

19.053858

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