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162104740 molecular structure
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2-(1,3-oxazol-5-yl)acetonitrile

ChemBase ID: 90284
Molecular Formular: C5H4N2O
Molecular Mass: 108.09806
Monoisotopic Mass: 108.03236276
SMILES and InChIs

SMILES:
o1c(cnc1)CC#N
Canonical SMILES:
C(c1cnco1)C#N
InChI:
InChI=1S/C5H4N2O/c6-2-1-5-3-7-4-8-5/h3-4H,1H2
InChIKey:
XUDWLFWTSOMCNP-UHFFFAOYSA-N

Cite this record

CBID:90284 http://www.chembase.cn/molecule-90284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-oxazol-5-yl)acetonitrile
IUPAC Traditional name
2-(1,3-oxazol-5-yl)acetonitrile
Synonyms
1,3-Oxazol-5-ylacetonitrile
PubChem SID
162104740
PubChem CID
44119603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59853 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.179306  H Acceptors
H Donor LogD (pH = 5.5) -0.46917373 
LogD (pH = 7.4) -0.46988514  Log P -0.46916452 
Molar Refractivity 26.9318 cm3 Polarizability 9.89055 Å3
Polar Surface Area 49.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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