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162214479 molecular structure
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6-methoxy-1-(2-oxopropyl)-1,4-dihydroquinolin-4-one

ChemBase ID: 120126
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
n1(c2c(c(=O)cc1)cc(cc2)OC)CC(=O)C
Canonical SMILES:
COc1ccc2c(c1)c(=O)ccn2CC(=O)C
InChI:
InChI=1S/C13H13NO3/c1-9(15)8-14-6-5-13(16)11-7-10(17-2)3-4-12(11)14/h3-7H,8H2,1-2H3
InChIKey:
BOZYDWBNTGAVCW-UHFFFAOYSA-N

Cite this record

CBID:120126 http://www.chembase.cn/molecule-120126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-1-(2-oxopropyl)-1,4-dihydroquinolin-4-one
IUPAC Traditional name
6-methoxy-1-(2-oxopropyl)quinolin-4-one
Synonyms
6-methoxy-1-(2-oxopropyl)quinolin-4(1H)-one
PubChem SID
162214479
PubChem CID
45588899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.550123  H Acceptors
H Donor LogD (pH = 5.5) 1.4357965 
LogD (pH = 7.4) 1.4357998  Log P 1.4358 
Molar Refractivity 65.3524 cm3 Polarizability 24.191797 Å3
Polar Surface Area 46.61 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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