Molecule

ID:4293

General Information

Structure

MolImage

Molecular Formula

C₁₀H₆O₃

Molecular Mass

174.15284

Exact Mass

174.03169405

Charge

0

InChI

InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H

InChIKey

WVCHIGAIXREVNS-UHFFFAOYSA-N

Canonic Smiles

O=C1C=C(O)c2c(C1=O)cccc2

Isomeric Smiles

OC1=CC(=O)C(=O)c2ccccc12

Calculated Properties

JChem

Acid pKa

6.4134192

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.4028139

LogD (pH = 7.4)

0.42973304

Log P

1.4527522

Molar Refractivity

48.0573

Polarizability

17.540825

Polar Surface Area

54.37

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.21

LOG S

-2.02

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