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90-18-6 molecular structure
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2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one

ChemBase ID: 129211
Molecular Formular: C15H10O8
Molecular Mass: 318.2351
Monoisotopic Mass: 318.03756728
SMILES and InChIs

SMILES:
c1cc(c(cc1c1c(c(=O)c2c(c(c(cc2o1)O)O)O)O)O)O
Canonical SMILES:
Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O
InChI:
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
InChIKey:
ZVOLCUVKHLEPEV-UHFFFAOYSA-N

Cite this record

CBID:129211 http://www.chembase.cn/molecule-129211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one
IUPAC Traditional name
quercetagetin
Synonyms
6-Hydroxyquercetin
3,3',4',5,6,7-Hexahydroxyflavone
Quercetagetin
CAS Number
90-18-6
PubChem SID
162223508
PubChem CID
5281680
CHEMBL
413552
Wikipedia Title
Quercetagetin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.612737  H Acceptors
H Donor LogD (pH = 5.5) 1.8206854 
LogD (pH = 7.4) 0.9778712  Log P 1.8527341 
Molar Refractivity 78.8431 cm3 Polarizability 29.088518 Å3
Polar Surface Area 147.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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