Molecule

ID:89155

General Information

Structure

Molecular Formula

C₆H₈N₂O

Molecular Mass

124.14052

Exact Mass

124.06366289

Charge

0

InChI

InChI=1S/C6H8N2O/c1-9-6-4-8-3-2-5(6)7/h2-4H,1H3,(H2,7,8)

InChIKey

GPMHHELOMRCBRN-UHFFFAOYSA-N

Canonic Smiles

COc1cnccc1N

Isomeric Smiles

n1cc(c(cc1)N)OC

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.2135313

LogD (pH = 7.4)

-1.044644

Log P

-0.23102383

Molar Refractivity

35.0647

Polarizability

13.088599

Polar Surface Area

48.14

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