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162224401 molecular structure
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2-[2-carboxy-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-5-hydroxyphenyl]-4,5-dihydroxybenzoic acid

ChemBase ID: 130116
Molecular Formular: C21H14O13
Molecular Mass: 474.32806
Monoisotopic Mass: 474.04344051
SMILES and InChIs

SMILES:
c1c(c(cc(c1O)O)C(=O)O)c1cc(c(cc1C(=O)O)Oc1c(cc(c(c1O)O)O)C(=O)O)O
Canonical SMILES:
Oc1cc(c(cc1Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O)c1cc(O)c(cc1C(=O)O)O
InChI:
InChI=1S/C21H14O13/c22-11-1-6(8(19(28)29)3-12(11)23)7-2-13(24)15(5-9(7)20(30)31)34-18-10(21(32)33)4-14(25)16(26)17(18)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33)
InChIKey:
YIWUPYVTWJLBDH-UHFFFAOYSA-N

Cite this record

CBID:130116 http://www.chembase.cn/molecule-130116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-carboxy-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-5-hydroxyphenyl]-4,5-dihydroxybenzoic acid
IUPAC Traditional name
valoneic acid
Synonyms
Valoneic acid
PubChem SID
162224401
PubChem CID
71308296
Chemspider ID
26233367
Wikipedia Title
Valoneic_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1208148  H Acceptors 12 
H Donor LogD (pH = 5.5) -3.3337429 
LogD (pH = 7.4) -8.257727  Log P 2.2721152 
Molar Refractivity 111.089 cm3 Polarizability 42.544605 Å3
Polar Surface Area 242.51 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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