Molecule

ID:63442

General Information

Structure

MolImage

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

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

InChIKey

AMFYRKOUWBAGHV-UHFFFAOYSA-N

Canonic Smiles

c1cnc2c(c1)[nH]nc2

Isomeric Smiles

c1cc2[nH]ncc2nc1

Calculated Properties

JChem

Acid pKa

11.855413

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.46447468

LogD (pH = 7.4)

0.4644706

Log P

0.4644856

Molar Refractivity

33.5442

Polarizability

13.770745

Polar Surface Area

41.57

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

No Data Available

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Molecule Details

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References

Bioactivity