Molecule

ID:52855

General Information

Structure

Molecular Formula

C₆H₁₀N₂O₂

Molecular Mass

142.1558

Exact Mass

142.07422757

Charge

0

InChI

InChI=1S/C6H10N2O2/c1-9-6(10-2)5-7-3-4-8-5/h3-4,6H,1-2H3,(H,7,8)

InChIKey

DSSLAGQNEMWAEH-UHFFFAOYSA-N

Canonic Smiles

COC(c1ncc[nH]1)OC

Isomeric Smiles

c1c[nH]c(n1)C(OC)OC

Calculated Properties

JChem

Acid pKa

11.547365

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

9.485054E-4

LogD (pH = 7.4)

0.15560085

Log P

0.15810579

Molar Refractivity

35.8565

Polarizability

14.0870495

Polar Surface Area

47.14

Rotatable Bonds

3

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