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2-[2-carboxy-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-5-hydroxyphenyl]-4,5-dihydroxybenzoic acid
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ChemBase ID:
130116
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Molecular Formular:
C21H14O13
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Molecular Mass:
474.32806
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Monoisotopic Mass:
474.04344051
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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
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Cite this record
CBID:130116 http://www.chembase.cn/molecule-130116.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-carboxy-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-5-hydroxyphenyl]-4,5-dihydroxybenzoic acid
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IUPAC Traditional name
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Synonyms
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.1208148
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H Acceptors
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12
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H Donor
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9
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LogD (pH = 5.5)
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-3.3337429
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LogD (pH = 7.4)
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-8.257727
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Log P
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2.2721152
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Molar Refractivity
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111.089 cm3
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Polarizability
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42.544605 Å3
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Polar Surface Area
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242.51 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent