Molecule

ID:25652

General Information

Structure

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

0

InChI

InChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChIKey

HNFBIJQQSNTRRR-UHFFFAOYSA-N

Canonic Smiles

CC(COc1cccc(c1)C(=O)O)C

Isomeric Smiles

C(=O)(c1cc(OCC(C)C)ccc1)O

Calculated Properties

JChem

Acid pKa

3.8384995

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.0524397

LogD (pH = 7.4)

-0.5268173

Log P

2.7174606

Molar Refractivity

53.5216

Polarizability

20.698092

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