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40274-67-7 molecular structure
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9-oxo-9H-xanthene-2-carboxylic acid

ChemBase ID: 287925
Molecular Formular: C14H8O4
Molecular Mass: 240.21092
Monoisotopic Mass: 240.04225874
SMILES and InChIs

SMILES:
OC(=O)c1ccc2oc3c(cccc3)c(=O)c2c1
Canonical SMILES:
OC(=O)c1ccc2c(c1)c(=O)c1c(o2)cccc1
InChI:
InChI=1S/C14H8O4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)
InChIKey:
JNPRWSKMJDGYAN-UHFFFAOYSA-N

Cite this record

CBID:287925 http://www.chembase.cn/molecule-287925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-oxo-9H-xanthene-2-carboxylic acid
IUPAC Traditional name
xanthone-2-carboxylic acid
Synonyms
9-Oxo-9H-xanthene-2-carboxylic acid
9-Oxoxanthene-2-carboxylic acid
CAS Number
40274-67-7
MDL Number
MFCD00126653
PubChem SID
180673456
PubChem CID
473472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 473472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1380715  H Acceptors
H Donor LogD (pH = 5.5) 1.2397627 
LogD (pH = 7.4) -0.45739853  Log P 2.617223 
Molar Refractivity 64.0725 cm3 Polarizability 24.318262 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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