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71082-53-6 molecular structure
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8-fluoroquinoline-3-carboxylic acid

ChemBase ID: 97753
Molecular Formular: C10H6FNO2
Molecular Mass: 191.1585432
Monoisotopic Mass: 191.03825666
SMILES and InChIs

SMILES:
n1cc(cc2cccc(c12)F)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2c(c1)cccc2F
InChI:
InChI=1S/C10H6FNO2/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h1-5H,(H,13,14)
InChIKey:
QKUIXNPZATTWNU-UHFFFAOYSA-N

Cite this record

CBID:97753 http://www.chembase.cn/molecule-97753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-fluoroquinoline-3-carboxylic acid
IUPAC Traditional name
8-fluoroquinoline-3-carboxylic acid
Synonyms
3-Carboxy-8-fluoroquinoline
8-Fluoroquinoline-3-carboxylic acid
CAS Number
71082-53-6
PubChem SID
162084309
PubChem CID
14672836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 14672836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7073255  H Acceptors
H Donor LogD (pH = 5.5) 0.138848 
LogD (pH = 7.4) -1.3715738  Log P 1.9311854 
Molar Refractivity 47.4519 cm3 Polarizability 18.944252 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
240°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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