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34785-11-0 molecular structure
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4-hydroxyquinoline-3-carboxylic acid

ChemBase ID: 114769
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)cccc2)O)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2c(c1O)cccc2
InChI:
InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKey:
ILNJBIQQAIIMEY-UHFFFAOYSA-N

Cite this record

CBID:114769 http://www.chembase.cn/molecule-114769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxyquinoline-3-carboxylic acid
IUPAC Traditional name
4-hydroxyquinoline-3-carboxylic acid
Synonyms
4-Hydroxy-quinoline-3-carboxylic acid
4-hydroxyquinoline-3-carboxylic acid
CAS Number
34785-11-0
MDL Number
MFCD00598887
PubChem SID
162100022
PubChem CID
220875

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6829426  H Acceptors
H Donor LogD (pH = 5.5) 0.13346611 
LogD (pH = 7.4) -1.2427534  Log P 2.134918 
Molar Refractivity 49.2164 cm3 Polarizability 19.873976 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.472 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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