Molecule

ID:35819

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₉NO

Molecular Mass

181.27466

Exact Mass

181.14666423

Charge

0

InChI

InChI=1S/C11H19NO/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9,13H,1-7,12H2

InChIKey

RYKCTCWOWSGKPH-UHFFFAOYSA-N

Canonic Smiles

NCC12CC3CC(C1)CC(C2)(C3)O

Isomeric Smiles

C12(CC3(CC(C1)CC(C2)C3)CN)O

Calculated Properties

JChem

Acid pKa

14.744561

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-2.5122876

LogD (pH = 7.4)

-1.6588801

Log P

0.4852235

Molar Refractivity

51.7854

Polarizability

20.948929

Polar Surface Area

46.25

Rotatable Bonds

1

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