[3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid|2-[3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid|2-(3-methyl-5-(thiophen-2-yl)isoxazol-4-yl)acetic acid

General Information

Structure

Molecular Formula

C₁₀H₉NO₃S

Molecular Mass

223.24836

Exact Mass

223.03031415

Charge

InChI

InChI=1S/C10H9NO3S/c1-6-7(5-9(12)13)10(14-11-6)8-3-2-4-15-8/h2-4H,5H2,1H3,(H,12,13)

InChIKey

VPAAYOYEHXPDRG-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1c(C)noc1c1cccs1

Isomeric Smiles

c1(c(c(no1)C)CC(=O)O)c1sccc1

Calculated Properties

JChem

Acid pKa

4.169096

H Acceptors

H Donor

LogD (pH = 5.5)

0.10301921

LogD (pH = 7.4)

-1.6031535

Log P

1.4512842

Molar Refractivity

55.3027

Polarizability

21.930758

Polar Surface Area

63.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-[3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid

IUPAC Traditional name

[3-methyl-5-(thiophen-2-yl)-1,2-oxazol-4-yl]acetic acid

Synonyms

2-(3-methyl-5-(thiophen-2-yl)isoxazol-4-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162215558

PubChem CID

60178789

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

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121205