Molecule

ID:70752

General Information

Structure

Molecular Formula

C₈H₅N₃

Molecular Mass

143.1454

Exact Mass

143.04834718

Charge

0

InChI

InChI=1S/C8H5N3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H,(H,10,11)

InChIKey

LJYFETXSAWJLNA-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc2c1nc[nH]2

Isomeric Smiles

c1[nH]c2c(n1)c(ccc2)C#N

Calculated Properties

JChem

Acid pKa

11.6079445

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.1033026

LogD (pH = 7.4)

1.1154184

Log P

1.1156002

Molar Refractivity

40.6901

Polarizability

16.500769

Polar Surface Area

52.47

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

Bioactivity