Molecule

ID:4569

General Information

Structure

Molecular Formula

C₁₀H₈O₅

Molecular Mass

208.16752

Exact Mass

208.03717336

Charge

0

InChI

InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

InChIKey

IISYZEMBGRNYTH-UHFFFAOYSA-N

Canonic Smiles

Oc1cc(O)c2c(c1)c(O)c(cc2O)O

Isomeric Smiles

Oc1c2cc(O)cc(O)c2c(O)cc1O

Calculated Properties

JChem

Acid pKa

8.482958

H Acceptors

5

H Donor

5

LogD (pH = 5.5)

1.4444475

LogD (pH = 7.4)

1.4102585

Log P

1.444896

Molar Refractivity

52.4127

Polarizability

20.877865

Polar Surface Area

101.15

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.66

LOG S

-2.1

Solubility (Water)

1.65e+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