Molecule

ID:108815

General Information

Structure

MolImage

Molecular Formula

C₉H₁₄O₅

Molecular Mass

202.20446

Exact Mass

202.08412355

Charge

0

InChI

InChI=1S/C9H14O5/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h2-6H2,1H3,(H,11,12)

InChIKey

JJWUYLXBGAVTHR-UHFFFAOYSA-N

Canonic Smiles

CCCCOC(=O)C(=O)CCC(=O)O

Isomeric Smiles

CCCCOC(=O)C(=O)CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.9577758

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

0.043802675

LogD (pH = 7.4)

-1.5889226

Log P

1.5938631

Molar Refractivity

47.5257

Polarizability

18.803371

Polar Surface Area

80.67

Rotatable Bonds

8

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

References

Bioactivity