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22758-10-7 molecular structure
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2-bromo-5-nitro-1,3,4-thiadiazole

ChemBase ID: 288484
Molecular Formular: C2BrN3O2S
Molecular Mass: 210.0093
Monoisotopic Mass: 208.88945926
SMILES and InChIs

SMILES:
O=[N+](c1nnc(Br)s1)[O-]
Canonical SMILES:
[O-][N+](=O)c1nnc(s1)Br
InChI:
InChI=1S/C2BrN3O2S/c3-1-4-5-2(9-1)6(7)8
InChIKey:
MMLSYAVGEQIGQC-UHFFFAOYSA-N

Cite this record

CBID:288484 http://www.chembase.cn/molecule-288484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-nitro-1,3,4-thiadiazole
IUPAC Traditional name
2-bromo-5-nitro-1,3,4-thiadiazole
Synonyms
2-Bromo-5-nitro-1,3,4-thiadiazole
CAS Number
22758-10-7
PubChem SID
180674015
PubChem CID
12207870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD208155 Please log in.
Data Source Data ID
PubChem 12207870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4365932  LogD (pH = 7.4) 1.4365932 
Log P 1.4365932  Molar Refractivity 34.8078 cm3
Polarizability 12.828504 Å3 Polar Surface Area 68.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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