Molecule

ID:18152

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂O₃

Molecular Mass

180.20048

Exact Mass

180.07864424

Charge

0

InChI

InChI=1S/C10H12O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)

InChIKey

OGQGIKZPOBBMNO-UHFFFAOYSA-N

Canonic Smiles

OC(c1ccccc1)CCC(=O)O

Isomeric Smiles

C(=O)(CCC(c1ccccc1)O)O

Calculated Properties

JChem

Acid pKa

4.504933

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

0.23367661

LogD (pH = 7.4)

-1.5356678

Log P

1.2693204

Molar Refractivity

48.0831

Polarizability

18.829407

Polar Surface Area

57.53

Rotatable Bonds

4

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