Molecule

ID:70944

General Information

Structure

MolImage

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

0

InChI

InChI=1S/C8H8N2O/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4H,10H2,1H3

InChIKey

KLCPAKMBBMVXMD-UHFFFAOYSA-N

Canonic Smiles

COc1cccc(c1N)C#N

Isomeric Smiles

C(#N)c1c(c(ccc1)OC)N

Calculated Properties

JChem

Acid pKa

18.176226

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.8422983

LogD (pH = 7.4)

0.84273916

Log P

0.84274477

Molar Refractivity

42.9432

Polarizability

15.817732

Polar Surface Area

59.04

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