3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid|3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid|3-(3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl)propanoic acid

General Information

Structure

Molecular Formula

C₁₁H₁₁N₃O₃

Molecular Mass

233.22334

Exact Mass

233.08004123

Charge

InChI

InChI=1S/C11H11N3O3/c1-7-3-2-6-12-10(7)11-13-8(17-14-11)4-5-9(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)

InChIKey

GUSSGZSCPQUCHR-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1onc(n1)c1ncccc1C

Isomeric Smiles

c1(nc(on1)CCC(=O)O)c1ncccc1C

Calculated Properties

JChem

Acid pKa

4.27217

H Acceptors

H Donor

LogD (pH = 5.5)

0.55696356

LogD (pH = 7.4)

-1.1917886

Log P

1.8078858

Molar Refractivity

69.9315

Polarizability

22.692446

Polar Surface Area

89.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

IUPAC Traditional name

3-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

Synonyms

3-(3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl)propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162215539

PubChem CID

60181219

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121186