Molecule

ID:4128

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₄O₆

Molecular Mass

230.21456

Exact Mass

230.07903817

Charge

0

InChI

InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)

InChIKey

DUAWJQCMZICMIK-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.9666123

H Acceptors

6

H Donor

2

LogD (pH = 5.5)

-2.599286

LogD (pH = 7.4)

-6.0621314

Log P

-0.089506425

Molar Refractivity

52.4258

Polarizability

20.550861

Polar Surface Area

108.74

Rotatable Bonds

9

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.27

LOG S

-1.89

Solubility (Water)

2.94e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity