Molecule

ID:71079

General Information

Structure

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

0

InChI

InChI=1S/C8H8N2O/c11-5-7-8-6(1-3-9-7)2-4-10-8/h1-4,10-11H,5H2

InChIKey

FWQCYGBJDIVQIQ-UHFFFAOYSA-N

Canonic Smiles

OCc1nccc2c1[nH]cc2

Isomeric Smiles

c12[nH]ccc2ccnc1CO

Calculated Properties

JChem

Acid pKa

14.042492

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-0.023063403

LogD (pH = 7.4)

0.16537595

Log P

0.16845751

Molar Refractivity

41.2813

Polarizability

17.114996

Polar Surface Area

48.91

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