Molecule

ID:27490

General Information

Structure

Molecular Formula

C₁₂H₁₆O₂

Molecular Mass

192.25424

Exact Mass

192.11502975

Charge

0

InChI

InChI=1S/C12H16O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h5-8H,3-4,9H2,1-2H3

InChIKey

WRMLGNJEOPKSSD-UHFFFAOYSA-N

Canonic Smiles

CCCOc1ccc(cc1)C(=O)CC

Isomeric Smiles

C(=O)(c1ccc(cc1)OCCC)CC

Calculated Properties

JChem

Acid pKa

16.86301

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.9530883

LogD (pH = 7.4)

2.9530883

Log P

2.9530883

Molar Refractivity

56.8235

Polarizability

22.105766

Polar Surface Area

26.3

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