Molecule

ID:42997

General Information

Structure

Molecular Formula

C₁₀H₁₂O₂

Molecular Mass

164.20108

Exact Mass

164.08372962

Charge

0

InChI

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

InChIKey

SBOSLJVYJPZJNH-UHFFFAOYSA-N

Canonic Smiles

CC(=O)Oc1cc(C)ccc1C

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.6073496

LogD (pH = 7.4)

2.6073496

Log P

2.6073496

Molar Refractivity

47.2728

Polarizability

18.281412

Polar Surface Area

26.3

Rotatable Bonds

2

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