Molecule

ID:136471

General Information

Structure

MolImage

Molecular Formula

C₆H₈O₃

Molecular Mass

128.12592

Exact Mass

128.04734412

Charge

0

InChI

InChI=1S/C6H8O3/c7-1-5-3-9-4-6(5)2-8/h3-4,7-8H,1-2H2

InChIKey

RNKXUVJWMOMTHV-UHFFFAOYSA-N

Canonic Smiles

OCc1cocc1CO

Isomeric Smiles

c1c(c(co1)CO)CO

Calculated Properties

JChem

Acid pKa

13.999264

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-0.4212082

LogD (pH = 7.4)

-0.42120832

Log P

-0.4212082

Molar Refractivity

32.2032

Polarizability

12.167081

Polar Surface Area

53.6

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