Molecule

ID:25231

General Information

Structure

MolImage

Molecular Formula

C₉H₁₄N₂O

Molecular Mass

166.22026

Exact Mass

166.11061308

Charge

0

InChI

InChI=1S/C9H14N2O/c1-2-9(12-7-1)8-11-5-3-10-4-6-11/h1-2,7,10H,3-6,8H2

InChIKey

GQSSZKRUQKGOJB-UHFFFAOYSA-N

Canonic Smiles

N1CCN(CC1)Cc1ccco1

Isomeric Smiles

N1(Cc2occc2)CCNCC1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.717327

LogD (pH = 7.4)

-1.3909398

Log P

0.43896088

Molar Refractivity

47.747

Polarizability

18.718998

Polar Surface Area

28.41

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