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569-77-7 molecular structure
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2,3,4,5-tetrahydroxy-6H-benzo[7]annulen-6-one

ChemBase ID: 129184
Molecular Formular: C11H8O5
Molecular Mass: 220.17822
Monoisotopic Mass: 220.03717336
SMILES and InChIs

SMILES:
c1cc(=O)c(c2c(c1)cc(c(c2O)O)O)O
Canonical SMILES:
Oc1cc2cccc(=O)c(c2c(c1O)O)O
InChI:
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKey:
WDGFFVCWBZVLCE-UHFFFAOYSA-N

Cite this record

CBID:129184 http://www.chembase.cn/molecule-129184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrahydroxy-6H-benzo[7]annulen-6-one
IUPAC Traditional name
purpurogallin
Synonyms
Purpurogalline
2,3,4,6-Tetrahydroxybenzocyclohepten-5-one
PPG
Purpurogallin
CAS Number
569-77-7
PubChem SID
162223481
PubChem CID
5281571
Wikipedia Title
Purpurogallin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.107292  H Acceptors
H Donor LogD (pH = 5.5) 0.073698744 
LogD (pH = 7.4) -0.0012922736  Log P 0.0787472 
Molar Refractivity 61.9929 cm3 Polarizability 20.951511 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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