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201050-72-8 molecular structure
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methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate

ChemBase ID: 101435
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
n1c(oc(n1)C)c1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1nnc(o1)C
InChI:
InChI=1S/C11H10N2O3/c1-7-12-13-10(16-7)8-3-5-9(6-4-8)11(14)15-2/h3-6H,1-2H3
InChIKey:
VDLCZLXZHGXCKE-UHFFFAOYSA-N

Cite this record

CBID:101435 http://www.chembase.cn/molecule-101435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
IUPAC Traditional name
methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
Synonyms
methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CAS Number
201050-72-8
MDL Number
MFCD00491621
PubChem SID
162086775
PubChem CID
15311786

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 15311786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1059973  LogD (pH = 7.4) 1.1059974 
Log P 1.1059974  Molar Refractivity 68.5512 cm3
Polarizability 21.926573 Å3 Polar Surface Area 65.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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