Molecule

ID:31545

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

0

InChI

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

InChIKey

ULLCOWORODEDBK-UHFFFAOYSA-N

Canonic Smiles

CCCOc1ccc(cc1)CC(=O)O

Isomeric Smiles

C(=O)(Cc1ccc(cc1)OCCC)O

Calculated Properties

JChem

Acid pKa

4.0658417

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.8862735

LogD (pH = 7.4)

-0.7874429

Log P

2.3326533

Molar Refractivity

53.1014

Polarizability

20.723383

Polar Surface Area

46.53

Rotatable Bonds

5

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity