Molecule

ID:8543

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₇NO₂

Molecular Mass

219.27958

Exact Mass

219.12592879

Charge

0

InChI

InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2

InChIKey

KFEZETDKFSMLMG-UHFFFAOYSA-N

Canonic Smiles

O=C(c1ccccc1N)OC1CCCCC1

Isomeric Smiles

c1ccc(c(c1)C(=O)OC1CCCCC1)N

Calculated Properties

JChem

Acid pKa

19.392141

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.5968456

LogD (pH = 7.4)

3.5970645

Log P

3.5970674

Molar Refractivity

63.7979

Polarizability

24.365961

Polar Surface Area

52.32

Rotatable Bonds

3

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