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915919-76-5 molecular structure
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1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

ChemBase ID: 123223
Molecular Formular: C10H11N3O
Molecular Mass: 189.21384
Monoisotopic Mass: 189.09021199
SMILES and InChIs

SMILES:
n1c(onc1c1ccccc1)C(N)C
Canonical SMILES:
CC(c1onc(n1)c1ccccc1)N
InChI:
InChI=1S/C10H11N3O/c1-7(11)10-12-9(13-14-10)8-5-3-2-4-6-8/h2-7H,11H2,1H3
InChIKey:
DTIGPHKXQOPZJJ-UHFFFAOYSA-N

Cite this record

CBID:123223 http://www.chembase.cn/molecule-123223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
IUPAC Traditional name
1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
Synonyms
1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CAS Number
915919-76-5
MDL Number
MFCD08059868
PubChem SID
162217576
PubChem CID
17604823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17604823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.14026374  LogD (pH = 7.4) 1.6984153 
Log P 1.9719819  Molar Refractivity 64.3795 cm3
Polarizability 20.92021 Å3 Polar Surface Area 64.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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