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162214389 molecular structure
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methyl 2-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetate

ChemBase ID: 120036
Molecular Formular: C13H13NO4
Molecular Mass: 247.24662
Monoisotopic Mass: 247.0844579
SMILES and InChIs

SMILES:
n1(c2c(c(=O)cc1)cc(cc2)OC)CC(=O)OC
Canonical SMILES:
COC(=O)Cn1ccc(=O)c2c1ccc(c2)OC
InChI:
InChI=1S/C13H13NO4/c1-17-9-3-4-11-10(7-9)12(15)5-6-14(11)8-13(16)18-2/h3-7H,8H2,1-2H3
InChIKey:
WTNXWTDQIXGDGF-UHFFFAOYSA-N

Cite this record

CBID:120036 http://www.chembase.cn/molecule-120036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(6-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetate
IUPAC Traditional name
methyl 2-(6-methoxy-4-oxoquinolin-1-yl)acetate
Synonyms
methyl 2-(6-methoxy-4-oxoquinolin-1(4H)-yl)acetate
PubChem SID
162214389
PubChem CID
43840131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43840131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.537928  H Acceptors
H Donor LogD (pH = 5.5) 1.2520683 
LogD (pH = 7.4) 1.2520684  Log P 1.2520684 
Molar Refractivity 66.5704 cm3 Polarizability 24.910517 Å3
Polar Surface Area 55.84 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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