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MFCD00276595 molecular structure
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5-(ethoxycarbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

ChemBase ID: 92058
Molecular Formular: C9H8N2O4
Molecular Mass: 208.17082
Monoisotopic Mass: 208.04840675
SMILES and InChIs

SMILES:
o1nc2c([n+]1[O-])ccc(c2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ccc2c(c1)no[n+]2[O-]
InChI:
InChI=1S/C9H8N2O4/c1-2-14-9(12)6-3-4-8-7(5-6)10-15-11(8)13/h3-5H,2H2,1H3
InChIKey:
PNSWPHLJTBSRJR-UHFFFAOYSA-N

Cite this record

CBID:92058 http://www.chembase.cn/molecule-92058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(ethoxycarbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
IUPAC Traditional name
5-(ethoxycarbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
Synonyms
Ethyl benzofuroxan-5-carboxylate 97%
MDL Number
MFCD00276595
PubChem SID
162078756
PubChem CID
736800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 736800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5715  LogD (pH = 7.4) 1.5715 
Log P 1.5715  Molar Refractivity 72.2091 cm3
Polarizability 19.791592 Å3 Polar Surface Area 77.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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