8-[(4,5-dichloroimidazol-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one|8-((4,5-dichloro-1H-imidazol-1-yl)methyl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one|8-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H,6...

General Information

Structure

Molecular Formula

C₁₄H₈Cl₂N₂O₄

Molecular Mass

339.13032

Exact Mass

337.98611211

Charge

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

Canonic Smiles

O=c1cc(Cn2cnc(c2Cl)Cl)c2c(o1)cc1c(c2)OCO1

Isomeric Smiles

n1(c(c(nc1)Cl)Cl)Cc1c2c(oc(=O)c1)cc1c(c2)OCO1

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

Polarizability

30.471766

Polar Surface Area

62.58

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

162214374

PubChem CID

49651887

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120021