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915920-56-8 molecular structure
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3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

ChemBase ID: 312162
Molecular Formular: C15H13N3O
Molecular Mass: 251.28322
Monoisotopic Mass: 251.10586205
SMILES and InChIs

SMILES:
n1c(noc1c1cc(N)ccc1)c1c(C)cccc1
Canonical SMILES:
Nc1cccc(c1)c1onc(n1)c1ccccc1C
InChI:
InChI=1S/C15H13N3O/c1-10-5-2-3-8-13(10)14-17-15(19-18-14)11-6-4-7-12(16)9-11/h2-9H,16H2,1H3
InChIKey:
IGMJMEQGMYPTHV-UHFFFAOYSA-N

Cite this record

CBID:312162 http://www.chembase.cn/molecule-312162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
IUPAC Traditional name
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
Synonyms
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CAS Number
915920-56-8
MDL Number
MFCD08691836

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9172876  LogD (pH = 7.4) 3.919386 
Log P 3.9194129  Molar Refractivity 96.9284 cm3
Polarizability 28.919079 Å3 Polar Surface Area 64.94 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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