Molecule

ID:41102

General Information

Structure

MolImage

Molecular Formula

C₉H₈N₄

Molecular Mass

172.18662

Exact Mass

172.07489628

Charge

0

InChI

InChI=1S/C9H8N4/c10-8-3-6-12-9(13-8)7-1-4-11-5-2-7/h1-6H,(H2,10,12,13)

InChIKey

AFNZWLWIUXHAIW-UHFFFAOYSA-N

Canonic Smiles

Nc1ccnc(n1)c1ccncc1

Isomeric Smiles

n1c(nccc1N)c1ccncc1

Calculated Properties

JChem

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

0.67587364

LogD (pH = 7.4)

1.0035902

Log P

1.0099574

Molar Refractivity

60.9904

Polarizability

19.05378

Polar Surface Area

64.69

Rotatable Bonds

1

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