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40077-67-6 molecular structure
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2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

ChemBase ID: 123248
Molecular Formular: C14H11N3O
Molecular Mass: 237.25664
Monoisotopic Mass: 237.09021199
SMILES and InChIs

SMILES:
n1c(c2c(N)cccc2)onc1c1ccccc1
Canonical SMILES:
Nc1ccccc1c1onc(n1)c1ccccc1
InChI:
InChI=1S/C14H11N3O/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2
InChIKey:
BEKMTRPOJAKFPZ-UHFFFAOYSA-N

Cite this record

CBID:123248 http://www.chembase.cn/molecule-123248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
IUPAC Traditional name
2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
Synonyms
2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CAS Number
40077-67-6
MDL Number
MFCD07658258
PubChem SID
162217601
PubChem CID
577836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 577836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.88507  H Acceptors
H Donor LogD (pH = 5.5) 3.4194405 
LogD (pH = 7.4) 3.4196038  Log P 3.419606 
Molar Refractivity 91.8872 cm3 Polarizability 27.152775 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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