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164238392 molecular structure
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2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methoxy-4H-chromen-4-one

ChemBase ID: 182482
Molecular Formular: C18H13BrO5
Molecular Mass: 389.19682
Monoisotopic Mass: 387.99463552
SMILES and InChIs

SMILES:
c1(c2c3c(cc(c2)Br)COCO3)cc(=O)c2c(o1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)oc(cc2=O)c1cc(Br)cc2c1OCOC2
InChI:
InChI=1S/C18H13BrO5/c1-21-12-2-3-13-15(20)7-17(24-16(13)6-12)14-5-11(19)4-10-8-22-9-23-18(10)14/h2-7H,8-9H2,1H3
InChIKey:
OGYIOACWCWIMCB-UHFFFAOYSA-N

Cite this record

CBID:182482 http://www.chembase.cn/molecule-182482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methoxy-4H-chromen-4-one
IUPAC Traditional name
2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methoxychromen-4-one
PubChem SID
164238392
PubChem CID
1285274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1285274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.095791  H Acceptors
H Donor LogD (pH = 5.5) 3.235148 
LogD (pH = 7.4) 3.235148  Log P 3.235148 
Molar Refractivity 91.928 cm3 Polarizability 34.948265 Å3
Polar Surface Area 53.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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