Molecule

ID:72204

General Information

Structure

MolImage

Molecular Formula

C₈H₈O₃

Molecular Mass

152.14732

Exact Mass

152.04734412

Charge

0

InChI

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

InChIKey

UOKBFIOAEPCADP-UHFFFAOYSA-N

Canonic Smiles

OCc1cccc(c1)C(=O)O

Isomeric Smiles

C(=O)(c1cc(CO)ccc1)O

Calculated Properties

JChem

Acid pKa

4.019311

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.6274718

LogD (pH = 7.4)

-2.2844102

Log P

0.86347896

Molar Refractivity

40.1301

Polarizability

15.133868

Polar Surface Area

57.53

Rotatable Bonds

2

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