Molecule

ID:127403

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₃NO₂

Molecular Mass

191.22642

Exact Mass

191.09462866

Charge

0

InChI

InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)

InChIKey

UJEPHPADGSWWRM-UHFFFAOYSA-N

Canonic Smiles

CC1NC(=O)COC1c1ccccc1

Isomeric Smiles

O=C1NC(C(OC1)c1ccccc1)C

Calculated Properties

JChem

Acid pKa

12.453778

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.0485564

LogD (pH = 7.4)

1.0485531

Log P

1.0485564

Molar Refractivity

52.5486

Polarizability

20.701708

Polar Surface Area

38.33

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity