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123792-68-7 molecular structure
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3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine

ChemBase ID: 797194
Molecular Formular: C8H9N3O2
Molecular Mass: 179.17596
Monoisotopic Mass: 179.06947654
SMILES and InChIs

SMILES:
c1(cnc2CCNCc2c1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnc2c(c1)CNCC2
InChI:
InChI=1S/C8H9N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h3,5,9H,1-2,4H2
InChIKey:
JGYRPWPCCHANJO-UHFFFAOYSA-N

Cite this record

CBID:797194 http://www.chembase.cn/molecule-797194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine
IUPAC Traditional name
3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine
Synonyms
3-Nitro-5,6,7,8-tetrahydro-1,6-naphthyridine
3-NITRO-5,6,7,8-TETRAHYDRO-[1,6]NAPHTHYRIDINE

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3988373  LogD (pH = 7.4) -0.69542813 
Log P 0.32361832  Molar Refractivity 46.2014 cm3
Polarizability 17.573353 Å3 Polar Surface Area 68.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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