Molecule

ID:70416

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₃NO₂

Molecular Mass

215.24782

Exact Mass

215.09462866

Charge

0

InChI

InChI=1S/C13H13NO2/c1-2-16-13(15)9-11-8-7-10-5-3-4-6-12(10)14-11/h3-8H,2,9H2,1H3

InChIKey

OQQYMAOGIWMABG-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)Cc1ccc2c(n1)cccc2

Isomeric Smiles

C(=O)(Cc1nc2c(cc1)cccc2)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.6505888

LogD (pH = 7.4)

2.6571171

Log P

2.657201

Molar Refractivity

60.4326

Polarizability

25.090126

Polar Surface Area

39.19

Rotatable Bonds

4

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