Molecule

ID:63441

General Information

Structure

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

0

InChI

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

InChIKey

WCXFPLXZZSWROM-UHFFFAOYSA-N

Canonic Smiles

c1ncc2c(c1)[nH]nc2

Isomeric Smiles

c1c2c(ccnc2)[nH]n1

Calculated Properties

JChem

Acid pKa

12.033099

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.07695806

LogD (pH = 7.4)

0.078604236

Log P

0.07863526

Molar Refractivity

33.9162

Polarizability

13.762249

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

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Molecule Details

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References

Bioactivity