Molecule

ID:108825

General Information

Structure

MolImage

Molecular Formula

C₅H₁₁NO₄

Molecular Mass

149.14514

Exact Mass

149.06880784

Charge

0

InChI

InChI=1S/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3

InChIKey

YADISKICBOYXFS-UHFFFAOYSA-N

Canonic Smiles

CCC([N+](=O)[O-])(CO)CO

Isomeric Smiles

CCC(CO)(CO)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

13.87608

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-0.49780324

LogD (pH = 7.4)

-0.4978034

Log P

-0.49780324

Molar Refractivity

34.0046

Polarizability

13.258432

Polar Surface Area

86.28

Rotatable Bonds

4

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity