Molecule

ID:1569

General Information

Structure

MolImage

Molecular Formula

C₂H₈O₇P₂

Molecular Mass

206.028242

Exact Mass

205.97452586

Charge

0

InChI

InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)

InChIKey

OJDJHGIXNZPZFD-UHFFFAOYSA-N

Canonic Smiles

CCO[P@](=O)(OP(=O)(O)O)O

Isomeric Smiles

CCO[P@@](=O)(O)OP(=O)(O)O

Calculated Properties

JChem

Acid pKa

1.760109

H Acceptors

5

H Donor

3

LogD (pH = 5.5)

-5.115143

LogD (pH = 7.4)

-5.750934

Log P

-0.70713365

Molar Refractivity

34.7557

Polarizability

14.440447

Polar Surface Area

113.29

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.3

LOG S

-1.2

Solubility (Water)

1.30e+01 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