Molecule

ID:61781

General Information

Structure

MolImage

Molecular Formula

C₄H₉NO₂

Molecular Mass

103.11976

Exact Mass

103.06332853

Charge

0

InChI

InChI=1S/C4H9NO2/c5-1-4(6)2-7-3-4/h6H,1-3,5H2

InChIKey

VJXPRLZGWQAQEX-UHFFFAOYSA-N

Canonic Smiles

NCC1(O)COC1

Isomeric Smiles

O1CC(C1)(CN)O

Calculated Properties

JChem

Acid pKa

13.1438675

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-4.538996

LogD (pH = 7.4)

-3.6044178

Log P

-1.5505255

Molar Refractivity

24.8454

Polarizability

10.246324

Polar Surface Area

55.48

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