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28940-11-6 molecular structure
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7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one

ChemBase ID: 126362
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
O=C1COc2c(OC1)cc(cc2)C
Canonical SMILES:
O=C1COc2c(OC1)ccc(c2)C
InChI:
InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
InChIKey:
SWUIQEBPZIHZQS-UHFFFAOYSA-N

Cite this record

CBID:126362 http://www.chembase.cn/molecule-126362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
IUPAC Traditional name
calone
Synonyms
Calone 1951
Watermelon ketone
Methylbenzodioxepinone
Calone
CAS Number
28940-11-6
PubChem SID
162220696
PubChem CID
120101
Chemspider ID
107218
Wikipedia Title
Calone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.911558  H Acceptors
H Donor LogD (pH = 5.5) 1.6802626 
LogD (pH = 7.4) 1.6802626  Log P 1.6802626 
Molar Refractivity 47.1022 cm3 Polarizability 18.327171 Å3
Polar Surface Area 35.53 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

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