Molecule

ID:128291

General Information

Structure

MolImage

Molecular Formula

C₁₃H₂₁NO₃

Molecular Mass

239.31074

Exact Mass

239.15214354

Charge

0

InChI

InChI=1S/C13H21NO3/c1-4-7-17-12-9-10(5-6-14)8-11(15-2)13(12)16-3/h8-9H,4-7,14H2,1-3H3

InChIKey

LRMHEQAATQTVRI-UHFFFAOYSA-N

Canonic Smiles

CCCOc1cc(CCN)cc(c1OC)OC

Isomeric Smiles

COc1c(cc(cc1OCCC)CCN)OC

Calculated Properties

JChem

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-1.2148621

LogD (pH = 7.4)

-0.49522102

Log P

1.793992

Molar Refractivity

67.9486

Polarizability

26.696373

Polar Surface Area

53.71

Rotatable Bonds

7

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