Molecule

ID:129587

General Information

Structure

Molecular Formula

C₆H₁₂O₅

Molecular Mass

164.15648

Exact Mass

164.06847348

Charge

0

InChI

InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3?,4?,5-,6?/m0/s1

InChIKey

JNYAEWCLZODPBN-CTQIIAAMSA-N

Canonic Smiles

OCC(C1OCC([C@@H]1O)O)O

Isomeric Smiles

C1C([C@@H](C(O1)C(CO)O)O)O

Calculated Properties

JChem

Acid pKa

12.749265

H Acceptors

5

H Donor

4

LogD (pH = 5.5)

-2.5683153

LogD (pH = 7.4)

-2.5683172

Log P

-2.5683153

Molar Refractivity

34.8935

Polarizability

14.43744

Polar Surface Area

90.15

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity