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734524-15-3 molecular structure
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7-fluoroquinoline-3-carboxylic acid

ChemBase ID: 97752
Molecular Formular: C10H6FNO2
Molecular Mass: 191.1585432
Monoisotopic Mass: 191.03825666
SMILES and InChIs

SMILES:
n1cc(cc2ccc(cc12)F)C(=O)O
Canonical SMILES:
Fc1ccc2c(c1)ncc(c2)C(=O)O
InChI:
InChI=1S/C10H6FNO2/c11-8-2-1-6-3-7(10(13)14)5-12-9(6)4-8/h1-5H,(H,13,14)
InChIKey:
PXJCGANFXZBADU-UHFFFAOYSA-N

Cite this record

CBID:97752 http://www.chembase.cn/molecule-97752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoroquinoline-3-carboxylic acid
IUPAC Traditional name
7-fluoroquinoline-3-carboxylic acid
Synonyms
3-Carboxy-7-fluoroquinoline
7-Fluoroquinoline-3-carboxylic acid
CAS Number
734524-15-3
PubChem SID
162084308
PubChem CID
17040038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17040038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.806568  H Acceptors
H Donor LogD (pH = 5.5) 0.17777146 
LogD (pH = 7.4) -1.3542781  Log P 1.7685685 
Molar Refractivity 47.4519 cm3 Polarizability 18.938063 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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