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4743-57-1 molecular structure
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2-(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)acetic acid

ChemBase ID: 82811
Molecular Formular: C10H6O4
Molecular Mass: 190.15224
Monoisotopic Mass: 190.02660867
SMILES and InChIs

SMILES:
O1C(=O)c2ccccc2/C/1=C\C(=O)O
Canonical SMILES:
OC(=O)/C=C\1/OC(=O)c2c1cccc2
InChI:
InChI=1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)
InChIKey:
XKMGDVJBAWUUDZ-UHFFFAOYSA-N

Cite this record

CBID:82811 http://www.chembase.cn/molecule-82811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)acetic acid
IUPAC Traditional name
(3-oxo-2-benzofuran-1-ylidene)acetic acid
Synonyms
2-(3-oxo-1,3-dihydroisobenzofuran-1-yliden)acetic acid
CAS Number
4743-57-1
MDL Number
MFCD00085156
PubChem SID
162069930
PubChem CID
1715159

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 1715159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5072422  H Acceptors
H Donor LogD (pH = 5.5) -1.7081145 
LogD (pH = 7.4) -2.3367605  Log P 1.1742942 
Molar Refractivity 48.7162 cm3 Polarizability 18.091616 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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