Molecule

ID:6416

General Information

Structure

Molecular Formula

C₁₀H₁₃NO₂

Molecular Mass

179.21572

Exact Mass

179.09462866

Charge

0

InChI

InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3

InChIKey

XKOZHFJYXAQZJX-UHFFFAOYSA-N

Canonic Smiles

CC(OC(=O)c1ccccc1N)C

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

19.392984

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.5709713

LogD (pH = 7.4)

2.5711772

Log P

2.5711799

Molar Refractivity

51.9511

Polarizability

19.570486

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

No Data Available

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Molecule Details

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References

Bioactivity