Molecule

ID:70974

General Information

Structure

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

InChI=1S/C6H5N3/c7-4-5-2-1-3-6(8)9-5/h1-3H,(H2,8,9)

InChIKey

KSQSBNSABUZDMI-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc(n1)N

Isomeric Smiles

c1(cccc(n1)N)C#N

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.76229954

LogD (pH = 7.4)

0.76304203

Log P

0.76305145

Molar Refractivity

34.2646

Polarizability

12.407857

Polar Surface Area

62.7

Rotatable Bonds

0

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