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MFCD12192835 molecular structure
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6-fluoro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 280081
Molecular Formular: C11H8FNO3
Molecular Mass: 221.1845232
Monoisotopic Mass: 221.04882134
SMILES and InChIs

SMILES:
c1(c(=O)c2c([nH]c1)c(cc(c2)F)C)C(=O)O
Canonical SMILES:
Fc1cc(C)c2c(c1)c(=O)c(c[nH]2)C(=O)O
InChI:
InChI=1S/C11H8FNO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKey:
VFSSZLNICXHDGH-UHFFFAOYSA-N

Cite this record

CBID:280081 http://www.chembase.cn/molecule-280081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
6-fluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
Synonyms
6-fluoro-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
MDL Number
MFCD12192835
PubChem SID
180665612
PubChem CID
43532028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87147 external link Add to cart Please log in.
Data Source Data ID
PubChem 43532028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5960865  H Acceptors
H Donor LogD (pH = 5.5) 1.9446671 
LogD (pH = 7.4) 0.7428801  Log P 2.1932964 
Molar Refractivity 56.3506 cm3 Polarizability 19.979786 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
289 - 291°C expand Show data source
Hydrophobicity(logP)
1.837 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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