Molecule

ID:32065

General Information

Structure

Molecular Formula

C₁₀H₉NO

Molecular Mass

159.18456

Exact Mass

159.06841391

Charge

0

InChI

InChI=1S/C10H9NO/c1-7-5-9(8(2)12)3-4-10(7)6-11/h3-5H,1-2H3

InChIKey

LWNRBRVWBVQQIF-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(cc1C)C(=O)C

Isomeric Smiles

C(#N)c1c(cc(cc1)C(=O)C)C

Calculated Properties

JChem

Acid pKa

15.976444

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.9004109

LogD (pH = 7.4)

1.9004109

Log P

1.9004109

Molar Refractivity

47.2236

Polarizability

17.656616

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