Molecule

ID:18587

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂O₄

Molecular Mass

196.19988

Exact Mass

196.07355886

Charge

0

InChI

InChI=1S/C10H12O4/c1-2-13-8-4-3-5-9(6-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChIKey

BVRYXSIGNDFPSN-UHFFFAOYSA-N

Canonic Smiles

CCOc1cccc(c1)OCC(=O)O

Isomeric Smiles

C(=O)(COc1cc(OCC)ccc1)O

Calculated Properties

JChem

Acid pKa

3.5375245

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-0.4628765

LogD (pH = 7.4)

-1.8711413

Log P

1.4926945

Molar Refractivity

49.8176

Polarizability

19.59776

Polar Surface Area

55.76

Rotatable Bonds

5

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