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162103914 molecular structure
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5,7-dibromo-3-oxo-3,4-dihydro-1,2,4-benzotriazin-1-ium-1-olate

ChemBase ID: 71595
Molecular Formular: C7H3Br2N3O2
Molecular Mass: 320.92562
Monoisotopic Mass: 318.85920035
SMILES and InChIs

SMILES:
[n+]1(nc(=O)[nH]c2c1cc(cc2Br)Br)[O-]
Canonical SMILES:
Brc1cc(Br)c2c(c1)[n+]([O-])nc(=O)[nH]2
InChI:
InChI=1S/C7H3Br2N3O2/c8-3-1-4(9)6-5(2-3)12(14)11-7(13)10-6/h1-2H,(H,10,11,13)
InChIKey:
JZFBDNJBKVGDJU-UHFFFAOYSA-N

Cite this record

CBID:71595 http://www.chembase.cn/molecule-71595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dibromo-3-oxo-3,4-dihydro-1,2,4-benzotriazin-1-ium-1-olate
IUPAC Traditional name
5,7-dibromo-3-oxo-4H-1,2,4-benzotriazin-1-ium-1-olate
Synonyms
5,7-Dibromo-1,2,4-benzotriazin-3(4H)-one 1-oxide
PubChem SID
162103914
PubChem CID
56763751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56763751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.838079  H Acceptors
H Donor LogD (pH = 5.5) 1.6028925 
LogD (pH = 7.4) 1.5883142  Log P 1.603082 
Molar Refractivity 58.1209 cm3 Polarizability 21.094595 Å3
Polar Surface Area 70.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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