Molecule

ID:83708

General Information

Structure

Molecular Formula

C₉H₉N₃

Molecular Mass

159.18786

Exact Mass

159.0796473

Charge

0

InChI

InChI=1S/C9H9N3/c10-9-6-5-7-3-1-2-4-8(7)12(9)11/h1-6,10H,11H2

InChIKey

WDRONSIUETVCRF-UHFFFAOYSA-N

Canonic Smiles

Nn1c(=N)ccc2c1cccc2

Isomeric Smiles

n1(c(=N)ccc2ccccc12)N

Calculated Properties

JChem

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.92598957

LogD (pH = 7.4)

0.5920511

Log P

1.1112515

Molar Refractivity

71.0694

Polarizability

18.24802

Polar Surface Area

53.11

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