Molecule

ID:44168

General Information

Structure

MolImage

Molecular Formula

C₇H₆N₄

Molecular Mass

146.14934

Exact Mass

146.05924621

Charge

0

InChI

InChI=1S/C7H6N4/c8-5-11-7(9)6-1-3-10-4-2-6/h1-4H,(H2,9,11)

InChIKey

CVKYVZBBRAKHPE-UHFFFAOYSA-N

Canonic Smiles

N#C/N=C(\c1ccncc1)/N

Isomeric Smiles

c1(ccncc1)/C(=N\C#N)/N

Calculated Properties

JChem

Acid pKa

19.276999

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-0.121381044

LogD (pH = 7.4)

-0.11978595

Log P

-0.11976557

Molar Refractivity

41.0143

Polarizability

14.814078

Polar Surface Area

75.06

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