Molecule

ID:67653

General Information

Structure

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

0

InChI

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

InChIKey

CTOUNZIAEBIWAW-UHFFFAOYSA-N

Canonic Smiles

O=C1NCc2c(N1)cccc2

Isomeric Smiles

N1C(=O)Nc2c(C1)cccc2

Calculated Properties

JChem

Acid pKa

13.081019

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

0.852314

LogD (pH = 7.4)

0.85231316

Log P

0.852314

Molar Refractivity

43.049

Polarizability

15.610885

Polar Surface Area

41.13

Rotatable Bonds

0

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