Molecule

ID:125333

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₅NO₂

Molecular Mass

205.253

Exact Mass

205.11027873

Charge

0

InChI

InChI=1S/C12H15NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h1,7-8H,5-6,13H2,2-3H3

InChIKey

MLJHHYIJBZVUEA-UHFFFAOYSA-N

Canonic Smiles

NCCc1cc(OC)c(cc1OC)C#C

Isomeric Smiles

COc1cc(CCN)c(OC)cc1C#C

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.7815979

LogD (pH = 7.4)

-1.0083895

Log P

1.2231683

Molar Refractivity

57.3851

Polarizability

23.070778

Polar Surface Area

44.48

Rotatable Bonds

4

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity