Molecule

ID:51113

General Information

Structure

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

0

InChI

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

InChIKey

GGHNCFFNFXYQKV-UHFFFAOYSA-N

Canonic Smiles

N#CNc1ccccc1OC

Isomeric Smiles

C(#N)Nc1c(OC)cccc1

Calculated Properties

JChem

Acid pKa

17.339146

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.2688692

LogD (pH = 7.4)

1.2688692

Log P

1.2688692

Molar Refractivity

43.6739

Polarizability

15.663234

Polar Surface Area

45.05

Rotatable Bonds

2

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