Molecule

ID:44402

General Information

Structure

MolImage

Molecular Formula

C₅H₁₂N₂O

Molecular Mass

116.16158

Exact Mass

116.09496301

Charge

0

InChI

InChI=1S/C5H12N2O/c1-5(2,3)4(6)7-8/h8H,1-3H3,(H2,6,7)

InChIKey

CVOGFMYWFRFWEQ-UHFFFAOYSA-N

Canonic Smiles

O/N=C(/C(C)(C)C)\N

Isomeric Smiles

C(=N\O)(/C(C)(C)C)\N

Calculated Properties

JChem

Acid pKa

12.1578245

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

0.20548461

LogD (pH = 7.4)

0.81811386

Log P

0.8358945

Molar Refractivity

32.1121

Polarizability

12.503296

Polar Surface Area

58.61

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