Molecule

ID:76572

General Information

Structure

Molecular Formula

C₈H₆N₂O₂

Molecular Mass

162.14544

Exact Mass

162.04292744

Charge

0

InChI

InChI=1S/C8H6N2O2/c11-8-7(9-12-10-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)

InChIKey

IBSCPVXKXMUJAV-UHFFFAOYSA-N

Canonic Smiles

Oc1nonc1c1ccccc1

Isomeric Smiles

n1c(O)c(no1)c1ccccc1

Calculated Properties

JChem

Acid pKa

3.9467657

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.5897099

LogD (pH = 7.4)

0.27210504

Log P

1.886059

Molar Refractivity

43.4872

Polarizability

17.005

Polar Surface Area

59.15

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