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162214373 molecular structure
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4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-7-methoxy-2H-chromen-2-one

ChemBase ID: 120020
Molecular Formular: C14H10Cl2N2O3
Molecular Mass: 325.1468
Monoisotopic Mass: 324.00684755
SMILES and InChIs

SMILES:
n1(c(c(nc1)Cl)Cl)Cc1c2c(oc(=O)c1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)oc(=O)cc2Cn1cnc(c1Cl)Cl
InChI:
InChI=1S/C14H10Cl2N2O3/c1-20-9-2-3-10-8(4-12(19)21-11(10)5-9)6-18-7-17-13(15)14(18)16/h2-5,7H,6H2,1H3
InChIKey:
FGERGSUCLLSENO-UHFFFAOYSA-N

Cite this record

CBID:120020 http://www.chembase.cn/molecule-120020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-7-methoxy-2H-chromen-2-one
IUPAC Traditional name
4-[(4,5-dichloroimidazol-1-yl)methyl]-7-methoxychromen-2-one
Synonyms
4-((4,5-dichloro-1H-imidazol-1-yl)methyl)-7-methoxy-2H-chromen-2-one
PubChem SID
162214373
PubChem CID
49651886

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 49651886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3831131  LogD (pH = 7.4) 2.384599 
Log P 2.3846178  Molar Refractivity 80.3887 cm3
Polarizability 30.446016 Å3 Polar Surface Area 53.35 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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