Molecule

ID:3556

General Information

Structure

MolImage

Molecular Formula

C₄H₇NO₂

Molecular Mass

101.10388

Exact Mass

101.04767847

Charge

0

InChI

InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)

InChIKey

FLEYLGCAQDCGHN-UHFFFAOYSA-N

Canonic Smiles

CNC(=C)C(=O)O

Isomeric Smiles

CNC(=C)C(=O)O

Calculated Properties

JChem

Acid pKa

4.701096

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-1.2019918

LogD (pH = 7.4)

-2.9576392

Log P

-0.19031091

Molar Refractivity

25.6909

Polarizability

9.562596

Polar Surface Area

49.33

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.28

LOG S

-0.01

Solubility (Water)

9.99e+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