Molecule

ID:50109

General Information

Structure

Molecular Formula

C₁₀H₁₂O₂

Molecular Mass

164.20108

Exact Mass

164.08372962

Charge

0

InChI

InChI=1S/C10H12O2/c1-3-9-6-8(7-11)4-5-10(9)12-2/h4-7H,3H2,1-2H3

InChIKey

SYSSIBOIEINVOP-UHFFFAOYSA-N

Canonic Smiles

CCc1cc(C=O)ccc1OC

Isomeric Smiles

c1(c(ccc(c1)C=O)OC)CC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.486067

LogD (pH = 7.4)

2.486067

Log P

2.486067

Molar Refractivity

48.7474

Polarizability

18.342636

Polar Surface Area

26.3

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity