Molecule

ID:8395

General Information

Structure

MolImage

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

Charge

0

InChI

InChI=1S/C9H13NO2/c1-6-4-8(11-2)9(12-3)5-7(6)10/h4-5H,10H2,1-3H3

InChIKey

BLAYBVPASDNLJM-UHFFFAOYSA-N

Canonic Smiles

COc1cc(N)c(cc1OC)C

Isomeric Smiles

c1(c(cc(c(c1)C)N)OC)OC

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.3027922

LogD (pH = 7.4)

1.3418767

Log P

1.3423988

Molar Refractivity

48.726

Polarizability

18.267868

Polar Surface Area

44.48

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