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2679-65-4 molecular structure
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(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one

ChemBase ID: 305781
Molecular Formular: C15H12O6
Molecular Mass: 288.25218
Monoisotopic Mass: 288.0633881
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C(=O)/C=C/c1cc(c(c(c1)O)O)O)O)O
Canonical SMILES:
Oc1ccc(c(c1)O)C(=O)/C=C/c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+
InChIKey:
NLAXFZHJXUCLDR-DAFODLJHSA-N

Cite this record

CBID:305781 http://www.chembase.cn/molecule-305781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one
IUPAC Traditional name
robtein
Synonyms
Robtein
CAS Number
2679-65-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02380
Data Source Data ID Price
BioBioPha
BBP02380 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.100884  H Acceptors
H Donor LogD (pH = 5.5) 3.0118127 
LogD (pH = 7.4) 2.521719  Log P 3.0224986 
Molar Refractivity 76.7815 cm3 Polarizability 28.408854 Å3
Polar Surface Area 118.22 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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