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162214539 molecular structure
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9-methoxy-2H,3H,5H-[1,4]dioxepino[6,5-c]quinolin-5-one

ChemBase ID: 120186
Molecular Formular: C13H11NO4
Molecular Mass: 245.23074
Monoisotopic Mass: 245.06880784
SMILES and InChIs

SMILES:
c12c(c3c(nc2)cc(cc3)OC)OCCOC1=O
Canonical SMILES:
COc1ccc2c(c1)ncc1c2OCCOC1=O
InChI:
InChI=1S/C13H11NO4/c1-16-8-2-3-9-11(6-8)14-7-10-12(9)17-4-5-18-13(10)15/h2-3,6-7H,4-5H2,1H3
InChIKey:
XMKURTXOEVZJRA-UHFFFAOYSA-N

Cite this record

CBID:120186 http://www.chembase.cn/molecule-120186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-methoxy-2H,3H,5H-[1,4]dioxepino[6,5-c]quinolin-5-one
IUPAC Traditional name
9-methoxy-2H,3H-[1,4]dioxepino[6,5-c]quinolin-5-one
Synonyms
9-methoxy-2H-[1,4]dioxepino[6,5-c]quinolin-5(3H)-one
PubChem SID
162214539
PubChem CID
50877329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50877329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3932859  LogD (pH = 7.4) 1.4467789 
Log P 1.44751  Molar Refractivity 62.962 cm3
Polarizability 25.6751 Å3 Polar Surface Area 57.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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