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829-35-6 molecular structure
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2-(4-methoxyphenyl)-1,3,4-oxadiazole

ChemBase ID: 287880
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
COc1ccc(c2nnco2)cc1
Canonical SMILES:
COc1ccc(cc1)c1nnco1
InChI:
InChI=1S/C9H8N2O2/c1-12-8-4-2-7(3-5-8)9-11-10-6-13-9/h2-6H,1H3
InChIKey:
GYESXRJGLIKNAM-UHFFFAOYSA-N

Cite this record

CBID:287880 http://www.chembase.cn/molecule-287880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-1,3,4-oxadiazole
IUPAC Traditional name
2-(4-methoxyphenyl)-1,3,4-oxadiazole
Synonyms
2-(4-Methoxyphenyl)-1,3,4-oxadiazole
CAS Number
829-35-6
MDL Number
MFCD00491615
PubChem SID
180673411
PubChem CID
766687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD162585 Please log in.
Data Source Data ID
PubChem 766687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8217845  LogD (pH = 7.4) 0.8217845 
Log P 0.8217845  Molar Refractivity 58.5484 cm3
Polarizability 18.236258 Å3 Polar Surface Area 48.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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