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80621-54-1 molecular structure
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5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one

ChemBase ID: 306080
Molecular Formular: C17H14O5
Molecular Mass: 298.29006
Monoisotopic Mass: 298.08412355
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)C)OC
Canonical SMILES:
COc1cc2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O
InChI:
InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
InChIKey:
VQCXCCMCKDSXMQ-UHFFFAOYSA-N

Cite this record

CBID:306080 http://www.chembase.cn/molecule-306080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one
IUPAC Traditional name
8-demethylsideroxylin
Synonyms
8-Demethylsideroxylin
CAS Number
80621-54-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02799
Data Source Data ID Price
BioBioPha
BBP02799 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.710767  H Acceptors
H Donor LogD (pH = 5.5) 3.363358 
LogD (pH = 7.4) 3.1886575  Log P 3.3660045 
Molar Refractivity 82.4374 cm3 Polarizability 30.774075 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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