Molecule

ID:21734

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

0

InChI

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

InChIKey

IGGVSFFAZIAGTA-UHFFFAOYSA-N

Canonic Smiles

CCC(C(=O)O)Oc1cccc(c1)C

Isomeric Smiles

C(=O)(C(Oc1cc(ccc1)C)CC)O

Calculated Properties

JChem

Acid pKa

4.0108643

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.3992119

LogD (pH = 7.4)

-0.2545395

Log P

2.8982658

Molar Refractivity

52.6649

Polarizability

20.651083

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