Molecule

ID:15535

General Information

Structure

MolImage

Molecular Formula

C₁₁H₈N₄

Molecular Mass

196.20802

Exact Mass

196.07489628

Charge

0

InChI

InChI=1S/C11H8N4/c1-2-4-10-9(3-1)12-7-11(15-10)8-5-13-14-6-8/h1-7H,(H,13,14)

InChIKey

UNVWTRJAQMGBKQ-UHFFFAOYSA-N

Canonic Smiles

n1[nH]cc(c1)c1cnc2c(n1)cccc2

Isomeric Smiles

n1c(cnc2ccccc12)c1cn[nH]c1

Calculated Properties

JChem

Acid pKa

13.233422

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.6362679

LogD (pH = 7.4)

1.6363366

Log P

1.636338

Molar Refractivity

55.902

Polarizability

23.906042

Polar Surface Area

54.46

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