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MFCD00582798 molecular structure
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9-methyl-[1,2,5]oxadiazolo[3,4-f]cinnoline

ChemBase ID: 74189
Molecular Formular: C9H6N4O
Molecular Mass: 186.17014
Monoisotopic Mass: 186.05416083
SMILES and InChIs

SMILES:
n1c2c(no1)ccc1c2c(cnn1)C
Canonical SMILES:
Cc1cnnc2c1c1nonc1cc2
InChI:
InChI=1S/C9H6N4O/c1-5-4-10-11-6-2-3-7-9(8(5)6)13-14-12-7/h2-4H,1H3
InChIKey:
NBNRXKLMMDXGPS-UHFFFAOYSA-N

Cite this record

CBID:74189 http://www.chembase.cn/molecule-74189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-methyl-[1,2,5]oxadiazolo[3,4-f]cinnoline
IUPAC Traditional name
9-methyl-[1,2,5]oxadiazolo[3,4-f]cinnoline
Synonyms
9-Methyl-1,2,5-oxadiazolo[3,4-f]cinnoline
MDL Number
MFCD00582798
PubChem SID
162039108
PubChem CID
2736919

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 2736919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0143561  LogD (pH = 7.4) 1.0145718 
Log P 1.0145746  Molar Refractivity 50.9606 cm3
Polarizability 20.476625 Å3 Polar Surface Area 64.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
171-173°C expand Show data source
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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