Molecule

ID:10656

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₄

Molecular Mass

134.13864

Exact Mass

134.05924621

Charge

0

InChI

InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)

InChIKey

AZUHIVLOSAPWDM-UHFFFAOYSA-N

Canonic Smiles

c1cnc([nH]1)c1ncc[nH]1

Isomeric Smiles

c1nc([nH]c1)c1[nH]ccn1

Calculated Properties

JChem

Acid pKa

10.984328

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-0.03396249

LogD (pH = 7.4)

0.13575394

Log P

0.13862091

Molar Refractivity

57.0346

Polarizability

13.562835

Polar Surface Area

57.36

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