Molecule

ID:25650

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

0

InChI

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

InChIKey

DNGXQBZMSWQUKS-UHFFFAOYSA-N

Canonic Smiles

CCCCOc1cccc(c1)C(=O)O

Isomeric Smiles

C(=O)(c1cc(OCCCC)ccc1)O

Calculated Properties

JChem

Acid pKa

3.8385627

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.1320966

LogD (pH = 7.4)

-0.44719103

Log P

2.7970564

Molar Refractivity

53.651

Polarizability

20.698103

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