Molecule

ID:66738

General Information

Structure

MolImage

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

InChI=1S/C6H5N3/c1-2-8-6-5(1)7-3-4-9-6/h1-4H,(H,8,9)

InChIKey

HFTVJMFWJUFBNO-UHFFFAOYSA-N

Canonic Smiles

c1cnc2c(n1)[nH]cc2

Isomeric Smiles

[nH]1ccc2nccnc12

Calculated Properties

JChem

Acid pKa

14.071873

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.38835746

LogD (pH = 7.4)

0.38995484

Log P

0.38997534

Molar Refractivity

32.4113

Polarizability

13.087206

Polar Surface Area

41.57

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

No Data Available

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Molecule Details

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References

Bioactivity