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439108-10-8 molecular structure
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4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

ChemBase ID: 312400
Molecular Formular: C11H11N3O3
Molecular Mass: 233.22334
Monoisotopic Mass: 233.08004123
SMILES and InChIs

SMILES:
n1c(noc1CCCC(=O)O)c1ccncc1
Canonical SMILES:
OC(=O)CCCc1onc(n1)c1ccncc1
InChI:
InChI=1S/C11H11N3O3/c15-10(16)3-1-2-9-13-11(14-17-9)8-4-6-12-7-5-8/h4-7H,1-3H2,(H,15,16)
InChIKey:
HCXVPHGFBMYWON-UHFFFAOYSA-N

Cite this record

CBID:312400 http://www.chembase.cn/molecule-312400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
IUPAC Traditional name
4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
Synonyms
4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CAS Number
439108-10-8
MDL Number
MFCD00098189

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.037921906  LogD (pH = 7.4) -1.7536187 
Log P 1.149172  Molar Refractivity 69.8633 cm3
Polarizability 22.756655 Å3 Polar Surface Area 89.11 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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