Molecule

ID:20118

General Information

Structure

Molecular Formula

C₁₀H₁₅NO₂

Molecular Mass

181.2316

Exact Mass

181.11027873

Charge

0

InChI

InChI=1S/C10H15NO2/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3

InChIKey

SXCYAPQCVXWDLG-UHFFFAOYSA-N

Canonic Smiles

COCCCOc1ccc(cc1)N

Isomeric Smiles

c1(N)ccc(cc1)OCCCOC

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.87797093

LogD (pH = 7.4)

0.9978655

Log P

0.99963284

Molar Refractivity

53.1305

Polarizability

20.200205

Polar Surface Area

44.48

Rotatable Bonds

5

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