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957065-93-9 molecular structure
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2-(3-bromophenyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole

ChemBase ID: 90099
Molecular Formular: C12H7BrN2OS
Molecular Mass: 307.16578
Monoisotopic Mass: 305.94624585
SMILES and InChIs

SMILES:
o1c(nnc1c1cccc(c1)Br)c1cccs1
Canonical SMILES:
Brc1cccc(c1)c1nnc(o1)c1cccs1
InChI:
InChI=1S/C12H7BrN2OS/c13-9-4-1-3-8(7-9)11-14-15-12(16-11)10-5-2-6-17-10/h1-7H
InChIKey:
JVUJDTWUKFHVDP-UHFFFAOYSA-N

Cite this record

CBID:90099 http://www.chembase.cn/molecule-90099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
IUPAC Traditional name
2-(3-bromophenyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
Synonyms
2-(3-Bromophenyl)-5-(thien-2-yl)-1,3,4-oxadiazole
CAS Number
957065-93-9
MDL Number
MFCD09878386
PubChem SID
162076954
PubChem CID
26966995

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26966995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5501268  LogD (pH = 7.4) 3.5501268 
Log P 3.5501268  Molar Refractivity 91.6995 cm3
Polarizability 27.448915 Å3 Polar Surface Area 38.92 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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