Molecule

ID:3838

General Information

Structure

MolImage

Molecular Formula

C₅H₉NO₂

Molecular Mass

115.13046

Exact Mass

115.06332853

Charge

0

InChI

InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-

InChIKey

XLSUHJCPPCGPHF-ARJAWSKDSA-N

Canonic Smiles

CN/C(=C\C)/C(=O)O

Isomeric Smiles

CN/C(=C\C)/C(=O)O

Calculated Properties

JChem

Acid pKa

4.853808

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.73403275

LogD (pH = 7.4)

-2.4818788

Log P

0.1963241

Molar Refractivity

31.3644

Polarizability

11.384816

Polar Surface Area

49.33

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.62

LOG S

-0.65

Solubility (Water)

2.60e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity