Molecule

ID:86471

General Information

Structure

Molecular Formula

C₉H₇NO

Molecular Mass

145.15798

Exact Mass

145.05276385

Charge

0

InChI

InChI=1S/C9H7NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,7,11H

InChIKey

GQNBRISQKUALEP-UHFFFAOYSA-N

Canonic Smiles

O/C=C(\c1ccccc1)/C#N

Isomeric Smiles

N#C/C(=C/O)/c1ccccc1

Calculated Properties

JChem

Acid pKa

7.7979856

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.8330575

LogD (pH = 7.4)

1.6891744

Log P

1.8352381

Molar Refractivity

42.7005

Polarizability

16.136024

Polar Surface Area

44.02

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

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References

Bioactivity