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162214516 molecular structure
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4-oxo-8-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 120163
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
c1(c(=O)c2c([nH]c1)c(C(C)C)ccc2)C(=O)O
Canonical SMILES:
CC(c1cccc2c1[nH]cc(c2=O)C(=O)O)C
InChI:
InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)
InChIKey:
KGDOGYITTVCUJA-UHFFFAOYSA-N

Cite this record

CBID:120163 http://www.chembase.cn/molecule-120163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-8-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
8-isopropyl-4-oxo-1H-quinoline-3-carboxylic acid
Synonyms
8-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
PubChem SID
162214516
PubChem CID
735361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9881477  H Acceptors
H Donor LogD (pH = 5.5) 2.6636562 
LogD (pH = 7.4) 1.5784826  Log P 2.7821822 
Molar Refractivity 65.2838 cm3 Polarizability 23.88242 Å3
Polar Surface Area 66.4 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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