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944898-04-8 molecular structure
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5-ethyl-1,3,4-oxadiazole-2-carboxylic acid

ChemBase ID: 803286
Molecular Formular: C5H6N2O3
Molecular Mass: 142.11274
Monoisotopic Mass: 142.03784206
SMILES and InChIs

SMILES:
o1c(nnc1CC)C(=O)O
Canonical SMILES:
CCc1nnc(o1)C(=O)O
InChI:
InChI=1S/C5H6N2O3/c1-2-3-6-7-4(10-3)5(8)9/h2H2,1H3,(H,8,9)
InChIKey:
XNTVEZUBJOCKES-UHFFFAOYSA-N

Cite this record

CBID:803286 http://www.chembase.cn/molecule-803286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-1,3,4-oxadiazole-2-carboxylic acid
IUPAC Traditional name
5-ethyl-1,3,4-oxadiazole-2-carboxylic acid
Synonyms
5-ETHYL-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID
CAS Number
944898-04-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19949 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19949 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5958683  H Acceptors
H Donor LogD (pH = 5.5) -2.9989157 
LogD (pH = 7.4) -3.6935794  Log P -0.18658608 
Molar Refractivity 32.7846 cm3 Polarizability 11.630209 Å3
Polar Surface Area 76.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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