Molecule

ID:58982

General Information

Structure

MolImage

Molecular Formula

C₉H₉NO

Molecular Mass

147.17386

Exact Mass

147.06841391

Charge

0

InChI

InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3

InChIKey

JJSCUXAFAJEQGB-UHFFFAOYSA-N

Canonic Smiles

CC(c1ccccc1)N=C=O

Isomeric Smiles

C(=NC(c1ccccc1)C)=O

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.0984287

LogD (pH = 7.4)

2.0984287

Log P

2.0984287

Molar Refractivity

42.3696

Polarizability

16.338474

Polar Surface Area

29.43

Rotatable Bonds

2

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