Molecule

ID:74671

General Information

Structure

Molecular Formula

C₁₁H₉NO

Molecular Mass

171.19526

Exact Mass

171.06841391

Charge

0

InChI

InChI=1S/C11H9NO/c13-11(10-6-7-12-8-10)9-4-2-1-3-5-9/h1-8,12H

InChIKey

DSNSKSWTLGZGAN-UHFFFAOYSA-N

Canonic Smiles

O=C(c1c[nH]cc1)c1ccccc1

Isomeric Smiles

O=C(c1ccccc1)c1c[nH]cc1

Calculated Properties

JChem

Acid pKa

14.7156725

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.512483

LogD (pH = 7.4)

2.512483

Log P

2.512483

Molar Refractivity

51.3923

Polarizability

19.70213

Polar Surface Area

32.86

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