Molecule

ID:38191

General Information

Structure

MolImage

Molecular Formula

C₅H₉NO

Molecular Mass

99.13106

Exact Mass

99.06841391

Charge

0

InChI

InChI=1S/C5H9NO/c1-5(2,3-6)4-7/h7H,4H2,1-2H3

InChIKey

WWXFHHXOVMQARV-UHFFFAOYSA-N

Canonic Smiles

OCC(C#N)(C)C

Isomeric Smiles

CC(C)(C#N)CO

Calculated Properties

JChem

Acid pKa

14.450091

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.35336843

LogD (pH = 7.4)

0.35336837

Log P

0.35336843

Molar Refractivity

27.1001

Polarizability

10.412203

Polar Surface Area

44.02

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