Molecule

ID:2352

General Information

Structure

Molecular Formula

C₄H₇NO₂

Molecular Mass

101.10388

Exact Mass

101.04767847

Charge

0

InChI

InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1

InChIKey

QJPWUUJVYOJNMH-GSVOUGTGSA-N

Canonic Smiles

O=C1OCC[C@H]1N

Isomeric Smiles

N[C@@H]1CCOC1=O

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.7108617

LogD (pH = 7.4)

-1.1681297

Log P

-0.9011904

Molar Refractivity

23.4142

Polarizability

9.7096

Polar Surface Area

52.32

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.39

LOG S

0.84

Solubility (Water)

6.95e+02 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