Molecule

ID:56222

General Information

Structure

MolImage

Molecular Formula

C₉H₇NO

Molecular Mass

145.15798

Exact Mass

145.05276385

Charge

0

InChI

InChI=1S/C9H7NO/c1-7-2-3-8(6-11)4-9(7)5-10/h2-4,6H,1H3

InChIKey

MGIDYGYXTDXIGD-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccc(c(c1)C#N)C

Isomeric Smiles

N#Cc1c(ccc(c1)C=O)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.0552657

LogD (pH = 7.4)

2.0552657

Log P

2.0552657

Molar Refractivity

43.4048

Polarizability

15.8144865

Polar Surface Area

40.86

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