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162214374 molecular structure
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8-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

ChemBase ID: 120021
Molecular Formular: C14H8Cl2N2O4
Molecular Mass: 339.13032
Monoisotopic Mass: 337.98611211
SMILES and InChIs

SMILES:
n1(c(c(nc1)Cl)Cl)Cc1c2c(oc(=O)c1)cc1c(c2)OCO1
Canonical SMILES:
O=c1cc(Cn2cnc(c2Cl)Cl)c2c(o1)cc1c(c2)OCO1
InChI:
InChI=1S/C14H8Cl2N2O4/c15-13-14(16)18(5-17-13)4-7-1-12(19)22-9-3-11-10(2-8(7)9)20-6-21-11/h1-3,5H,4,6H2
InChIKey:
SLVQVTYYCKJUNE-UHFFFAOYSA-N

Cite this record

CBID:120021 http://www.chembase.cn/molecule-120021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
IUPAC Traditional name
8-[(4,5-dichloroimidazol-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one
Synonyms
8-((4,5-dichloro-1H-imidazol-1-yl)methyl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem SID
162214374
PubChem CID
49651887

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 49651887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.164018  LogD (pH = 7.4) 2.1655037 
Log P 2.1655226  Molar Refractivity 79.6924 cm3
Polarizability 30.471766 Å3 Polar Surface Area 62.58 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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