Molecule

ID:70230

General Information

Structure

MolImage

Molecular Formula

C₉H₉NO

Molecular Mass

147.17386

Exact Mass

147.06841391

Charge

0

InChI

InChI=1S/C9H9NO/c1-7-3-4-8(6-10)9(5-7)11-2/h3-5H,1-2H3

InChIKey

AFCQKLCTKJQOFR-UHFFFAOYSA-N

Canonic Smiles

COc1cc(C)ccc1C#N

Isomeric Smiles

C(#N)c1c(cc(cc1)C)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.1850922

LogD (pH = 7.4)

2.1850922

Log P

2.1850922

Molar Refractivity

43.284

Polarizability

16.441154

Polar Surface Area

33.02

Rotatable Bonds

1

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