Molecule

ID:58738

General Information

Structure

MolImage

Molecular Formula

C₈H₉N₃

Molecular Mass

147.17716

Exact Mass

147.0796473

Charge

0

InChI

InChI=1S/C8H9N3/c1-7-2-4-8(5-3-7)6-10-11-9/h2-5H,6H2,1H3

InChIKey

NBXGSUCKCKGTCH-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)CN=[N+]=[N-]

Isomeric Smiles

c1(CN=[N+]=[N-])ccc(cc1)C

Calculated Properties

JChem

Acid pKa

4.672366

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.4256163

LogD (pH = 7.4)

2.4256163

Log P

2.539662

Molar Refractivity

44.2076

Polarizability

16.183603

Polar Surface Area

29.43

Rotatable Bonds

2

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