Molecule

ID:21889

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂O₃

Molecular Mass

180.20048

Exact Mass

180.07864424

Charge

0

InChI

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

InChIKey

QPVBLLQBUNVSJT-UHFFFAOYSA-N

Canonic Smiles

CC(Oc1cccc(c1)C(=O)O)C

Isomeric Smiles

C(=O)(c1cc(OC(C)C)ccc1)O

Calculated Properties

JChem

Acid pKa

3.8377917

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.58083624

LogD (pH = 7.4)

-0.9980781

Log P

2.2465405

Molar Refractivity

48.9448

Polarizability

18.861164

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