Molecule

ID:2808

General Information

Structure

Molecular Formula

C₅H₁₁NO₃

Molecular Mass

133.14574

Exact Mass

133.07389322

Charge

0

InChI

InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

InChIKey

CZWARROQQFCFJB-BYPYZUCNSA-N

Canonic Smiles

OCCC[C@@H](C(=O)O)N

Isomeric Smiles

N[C@@H](CCCO)C(=O)O

Calculated Properties

JChem

Acid pKa

2.3552635

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-3.3102179

LogD (pH = 7.4)

-3.3159978

Log P

-3.3102088

Molar Refractivity

31.551

Polarizability

12.682326

Polar Surface Area

83.55

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-3.15

LOG S

0.3

Solubility (Water)

2.68e+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