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52479-85-3 molecular structure
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5-(2,3,4-trihydroxybenzoyl)benzene-1,2,3-triol

ChemBase ID: 796287
Molecular Formular: C13H10O7
Molecular Mass: 278.2143
Monoisotopic Mass: 278.04265266
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(c(c1)O)O)O)c1c(c(c(cc1)O)O)O
Canonical SMILES:
O=C(c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
InChIKey:
XEDWWPGWIXPVRQ-UHFFFAOYSA-N

Cite this record

CBID:796287 http://www.chembase.cn/molecule-796287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,3,4-trihydroxybenzoyl)benzene-1,2,3-triol
IUPAC Traditional name
exifone
Synonyms
(2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)Methanone
CAS Number
52479-85-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2149 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2149 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0750422  H Acceptors
H Donor LogD (pH = 5.5) 2.249826 
LogD (pH = 7.4) 1.6453823  Log P 2.2612069 
Molar Refractivity 68.5189 cm3 Polarizability 25.750957 Å3
Polar Surface Area 138.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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