Molecule

ID:54831

General Information

Structure

MolImage

Molecular Formula

C₈H₈O₃

Molecular Mass

152.14732

Exact Mass

152.04734412

Charge

0

InChI

InChI=1S/C8H8O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4,8-9H,5H2

InChIKey

XPLAHBQULJNNLX-UHFFFAOYSA-N

Canonic Smiles

OC1COc2c(O1)cccc2

Isomeric Smiles

O1C(O)COc2c1cccc2

Calculated Properties

JChem

Acid pKa

11.43736

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.1221539

LogD (pH = 7.4)

1.1221145

Log P

1.1221544

Molar Refractivity

38.0453

Polarizability

15.275943

Polar Surface Area

38.69

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity