Molecule

ID:41110

General Information

Structure

MolImage

Molecular Formula

C₉H₈N₄

Molecular Mass

172.18662

Exact Mass

172.07489628

Charge

0

InChI

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

InChIKey

USBDVWRRXXQEOL-UHFFFAOYSA-N

Canonic Smiles

Nc1ccnc(n1)c1cccnc1

Isomeric Smiles

n1c(c2cnccc2)nccc1N

Calculated Properties

JChem

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

0.7945375

LogD (pH = 7.4)

1.0064443

Log P

1.0099574

Molar Refractivity

60.9904

Polarizability

19.055557

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