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35679-93-7 molecular structure
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2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

ChemBase ID: 311475
Molecular Formular: C13H12O5
Molecular Mass: 248.23138
Monoisotopic Mass: 248.06847348
SMILES and InChIs

SMILES:
c1(=O)c(c(c2c(o1)cc(OCC(=O)O)cc2)C)C
Canonical SMILES:
OC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
InChI:
InChI=1S/C13H12O5/c1-7-8(2)13(16)18-11-5-9(3-4-10(7)11)17-6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey:
JMGNOTZDXBJUJC-UHFFFAOYSA-N

Cite this record

CBID:311475 http://www.chembase.cn/molecule-311475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
IUPAC Traditional name
[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetic acid
Synonyms
[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
CAS Number
35679-93-7
MDL Number
MFCD01880926

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.558968  LogD (pH = 7.4) -1.6607624 
Log P 1.7986168  Molar Refractivity 62.7355 cm3
Polarizability 24.310085 Å3 Polar Surface Area 72.83 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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