Molecule

ID:108478

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₂O₂

Molecular Mass

188.22248

Exact Mass

188.08372962

Charge

0

InChI

InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3

InChIKey

WMBOCUXXNSOQHM-UHFFFAOYSA-N

Canonic Smiles

CCC/C=C\1/OC(=O)c2c1cccc2

Isomeric Smiles

CCC/C=C\1/OC(=O)c2ccccc12

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.0239282

LogD (pH = 7.4)

3.0239282

Log P

3.0239282

Molar Refractivity

56.2761

Polarizability

21.208185

Polar Surface Area

26.3

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity