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162214442 molecular structure
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1-(2-oxopropyl)-1,4-dihydroquinolin-4-one

ChemBase ID: 120089
Molecular Formular: C12H11NO2
Molecular Mass: 201.22124
Monoisotopic Mass: 201.0789786
SMILES and InChIs

SMILES:
n1(c2c(c(=O)cc1)cccc2)CC(=O)C
Canonical SMILES:
CC(=O)Cn1ccc(=O)c2c1cccc2
InChI:
InChI=1S/C12H11NO2/c1-9(14)8-13-7-6-12(15)10-4-2-3-5-11(10)13/h2-7H,8H2,1H3
InChIKey:
FVPQWQXHOYLPOD-UHFFFAOYSA-N

Cite this record

CBID:120089 http://www.chembase.cn/molecule-120089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-oxopropyl)-1,4-dihydroquinolin-4-one
IUPAC Traditional name
1-(2-oxopropyl)quinolin-4-one
Synonyms
1-(2-oxopropyl)quinolin-4(1H)-one
PubChem SID
162214442
PubChem CID
45588895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.709564  H Acceptors
H Donor LogD (pH = 5.5) 1.5934691 
LogD (pH = 7.4) 1.5934712  Log P 1.5934712 
Molar Refractivity 58.8892 cm3 Polarizability 21.66479 Å3
Polar Surface Area 37.38 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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