Molecule

ID:69875

General Information

Structure

MolImage

Molecular Formula

C₁₄H₁₀N₂O

Molecular Mass

222.242

Exact Mass

222.07931295

Charge

0

InChI

InChI=1S/C14H10N2O/c15-10-11-5-4-8-13(9-11)16-14(17)12-6-2-1-3-7-12/h1-9H,(H,16,17)

InChIKey

UCPDMPHZMMJOJJ-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc(c1)NC(=O)c1ccccc1

Isomeric Smiles

C(=O)(c1ccccc1)Nc1cc(ccc1)C#N

Calculated Properties

JChem

Acid pKa

11.0535755

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.9212255

LogD (pH = 7.4)

2.9211352

Log P

2.9212267

Molar Refractivity

67.3131

Polarizability

24.76991

Polar Surface Area

52.89

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