Molecule

ID:40243

General Information

Structure

Molecular Formula

C₁₁H₁₁NO₂

Molecular Mass

189.21054

Exact Mass

189.0789786

Charge

0

InChI

InChI=1S/C11H11NO2/c1-8(13)9(2)14-11-5-3-10(7-12)4-6-11/h3-6,9H,1-2H3

InChIKey

UHZAHWXTMDSTLF-UHFFFAOYSA-N

Canonic Smiles

CC(C(=O)C)Oc1ccc(cc1)C#N

Isomeric Smiles

O(C(C(=O)C)C)c1ccc(cc1)C#N

Calculated Properties

JChem

Acid pKa

18.155622

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.0480437

LogD (pH = 7.4)

2.0480437

Log P

2.0480437

Molar Refractivity

52.3724

Polarizability

20.27152

Polar Surface Area

50.09

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