Molecule

ID:41899

General Information

Structure

Molecular Formula

C₆H₁₃NO₃

Molecular Mass

147.17232

Exact Mass

147.08954328

Charge

0

InChI

InChI=1S/C6H13NO3/c1-6(2,3-8)4(9)5(7)10/h4,8-9H,3H2,1-2H3,(H2,7,10)

InChIKey

VNQLNIMYRMBBIN-UHFFFAOYSA-N

Canonic Smiles

OCC(C(C(=O)N)O)(C)C

Isomeric Smiles

C(=O)(C(C(CO)(C)C)O)N

Calculated Properties

JChem

Acid pKa

12.696513

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-1.2940472

LogD (pH = 7.4)

-1.2940494

Log P

-1.2940472

Molar Refractivity

35.8304

Polarizability

14.307552

Polar Surface Area

83.55

Rotatable Bonds

3

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