Molecule

ID:21722

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

0

InChI

InChI=1S/C11H14O3/c1-3-9(11(12)13)14-10-7-5-4-6-8(10)2/h4-7,9H,3H2,1-2H3,(H,12,13)

InChIKey

IHCFDXGPIABNTN-UHFFFAOYSA-N

Canonic Smiles

CCC(C(=O)O)Oc1ccccc1C

Isomeric Smiles

C(=O)(C(Oc1c(C)cccc1)CC)O

Calculated Properties

JChem

Acid pKa

4.022834

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.4106938

LogD (pH = 7.4)

-0.24756096

Log P

2.8982658

Molar Refractivity

52.6649

Polarizability

20.651922

Polar Surface Area

46.53

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