Molecule

ID:68640

General Information

Structure

MolImage

Molecular Formula

C₆H₈N₂O

Molecular Mass

124.14052

Exact Mass

124.06366289

Charge

0

InChI

InChI=1S/C6H8N2O/c7-3-5-4-8-2-1-6(5)9/h5,8H,1-2,4H2

InChIKey

OSRLEVNOSVHSQN-UHFFFAOYSA-N

Canonic Smiles

C1NCCC(=O)C1C#N

Isomeric Smiles

N1CC(C(=O)CC1)C#N

Calculated Properties

JChem

Acid pKa

10.118379

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.8374313

LogD (pH = 7.4)

-0.42706156

Log P

-0.4172874

Molar Refractivity

32.4398

Polarizability

12.5167055

Polar Surface Area

52.89

Rotatable Bonds

0

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